Benzenesulfinic acid

HCID 12057

Notes Reactions

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Basic information

CAS: 618-41-7
Standard SMILES: O=S(O)c1ccccc1
InChIKey: JEHKKBHWRAXMCH-UHFFFAOYSA-N
Molecular formula: C6H6O2S
Average molar mass: 142.18 g/mol
Monoisotopic mass: 142.00885043

Overview

Benzenesulfinic acid is an organosulfinic acid. It is a conjugate acid of a benzenesulfinate.

Names & identifiers

Preferred name: Benzenesulfinic acid
IUPAC: benzenesulfinic acid
English name: BENZENESULFINIC ACID
Molecular formula: C6H6O2S
Molecular weight: 142.18

Names & synonyms

BENZENESULFINIC ACID618-41-7Benzenesulphinic acidPhenylsulfinic acidG9560D97PINSC-227915CHEBI:32404DTXSID90210797RefChem:117714DTXCID80197508210-548-4MFCD00800458

Show more names

BenzolsulfinsurebenzenesulfinicacibenzenesulphinicacidSODIUMBENZENESULPHINICACID

Benzenesulphenic acidBenzenesulfinic-acid-NSC227915UNII-G9560D97PIEINECS 210-548-4benzene sulfinic acidNSC 227915PhSO2H

Database identifiers

CAS: 618-41-7
PubChem CID: 12057
DTXSID: DTXSID90210797
ChEBI: CHEBI:32404
UNII: G9560D97PI
EC Number: 210-548-4
Nikkaji: J76.678J

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 108

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 84 °C · 84°C
Boiling point: 111.5 °C · 111.5°C (estimate)
Density: 1.365 · 1.365 (estimate)
refractive index: 1.53 · 1.5300 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 1.3 · 1.3(at 20℃)
Appearance: White to off-white Solid
InChI: InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
InChIKey: JEHKKBHWRAXMCH-UHFFFAOYSA-N
SMILES: C1(S(O)=O)=CC=CC=C1
FDA UNII: 9560 D97PI · G9560D97PI

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Benzenepropanamide, β-oxo-N-phenyl-α-(phenylsulfinyl)-Benzene,1,3,5-trimethyl-2-(phenylsulfonyl)-4-hydroxy-6-methyl-3-(phenylsulfanyl)-2H-pyran-2-one Benzenesulfonic acid, hexyl ester [(difluoromethyl)thio]benzene BENZENETHIOSULFONIC ACID S-PHENYL ESTER 2-BENZOYLACETANILIDE 1-Hexanol Mesitylene Methyl phenyl sulfone Benzenesulfonyl chloride Benzene

Downstream products

1,4-Cyclohexadiene, (1E,4Z)-1,1-DIFLUORODIMETHYL ETHER METHYL BENZENESULFINATE Sulfenone

Suppliers69 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

湖北成丰化工有限公司13125175253 · [email protected]

Additional notes

DefinitionChEBI: Benzenesulfinic acid is an organosulfinic acid. It is a conjugate acid of a benzenesulfinate.

Related reactions

77 records

New reaction record

HRID 22481As reactantuspto-grants-1995_06

HRID 22483As reactantuspto-grants-1995_06

HRID 46692As reactantuspto-grants-1979_11

HRID 46920As reactantuspto-grants-1979_11

HRID 108140As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 110837As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 116113As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 124927As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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