Benzenesulfinate
An aromatic compound, C6H5O2S-, 141.171 g/mol.
Identifiers
- Molecular formula
- C₆H₅O₂S-
- Molecular weight
- 141.171 g/mol
- Exact mass
- 141.001574 g/mol
- IUPAC name
- benzenesulfinate
- O=S([O-])c1ccccc1
- InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1
- JEHKKBHWRAXMCH-UHFFFAOYSA-M
Calculated properties
- Molecular weight
- 141.17 g/mol
- Exact mass
- 141.00102557 Da
- XLogP3
- 0.1
- Polar surface area
- 59.3 Ų
- Complexity
- 102
- H-bond donors
- 0
- H-bond acceptors
- 3
- logP
- 0.9246
- Topological polar surface area
- 40.13 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 1
- Molar refractivity
- 33.6278 cm³/mol
- Fraction sp³ carbons
- 0
- QED drug-likeness
- 0.5455
What it is made of
Elements
Structure
- Heavy atoms, hydrogen excluded
- 9
- Total atoms, hydrogen included
- 14
- Rings
- 1
- Aromatic rings
- 1
- Stereocentres
- 1
- Formal charge
- -1
Functional groups
Aromatic ring
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is benzenesulfinate.
The sources also call it CHEBI:38100, DTXSID50862453, RefChem:1078623, DTXCID501495738, BENZENESULFONYL, phenylsulfinate, phenyl sulfinate, Phenylsulfinsaure, benzenesulfinic acid anion, SCHEMBL13707414, SCHEMBL15668321.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Benzenesulfinate. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
1,3-Benzothiazol-2-yloxy-oxo-phenyl-sulfanylidene-lambda6-sulfane
used as a reactant
C₁₃H₉NO₂S₃, 307.421 g/mol.
(2-Cyclohexylidene-ethyl)-phenyl sulfone
formed as a product
C₁₄H₁₈O₂S, 250.363 g/mol.
(4-Nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
formed as a product
C₃₁H₂₈N₄O₇S₂, 632.72 g/mol.
(2-Bromoethylidene)cyclohexane
used as a reactant
C₈H₁₃Br, 189.096 g/mol.
(4-Nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
used as a reactant
C₃₁H₂₈N₄O₇S₃, 664.787 g/mol.
(3-Ethyl-2-pentenyl)-phenylsulfone
formed as a product
C₁₃H₁₈O₂S, 238.352 g/mol.
Where these values came from
reference compound database3857574
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under B
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C6H5O2S- in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Benzenesulfinate for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.