CAS 4273-98-7 Benzenamine, 2-(phenylsulfonyl)- (HCID 77956)

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Basic information

CAS: 4273-98-7
Standard SMILES: Nc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: JBCUKQQIWSWEOK-UHFFFAOYSA-N
Molecular formula: C12H11NO2S
Average molar mass: 233.29 g/mol
Monoisotopic mass: 233.05104959

Names & identifiers

Preferred name: Benzenamine, 2-(phenylsulfonyl)-
IUPAC: 2-(benzenesulfonyl)aniline
English name: 2-(Phenylsulfonyl)aniline
Molecular formula: C12H11NO2S
Molecular weight: 233.29

Names & synonyms

Benzenamine, 2-(phenylsulfonyl)-RefChem:5616722-(Phenylsulfonyl)aniline4273-98-72-(benzenesulfonyl)aniline2-Aminophenyl phenyl sulfone2-Amino diphenyl sulfone2-(Phenylsulphonyl)aniline2-Aminodiphenylsulfoneo-Aminodiphenyl sulfone2-Aminodiphenyl sulfoneaminodiphenylsulfone

Show more names

C.I.37060Azoic DC 18(base)TIMTEC-BB SBB0007182-(Phenylsulfonyl)an2-AMino Diphenly SulfoneAzoic Diazo Component 18O-(PHENYLSULFONYL)ANILINE

2-(phenylsulfonyl)benzenamine2-Aminophenyl phenyl sulphone2-AminodiphenylsulfonDTXSID0044941MFCD000077066VU39ID7LUCHEMBL2009408O-AMINOPHENYL PHENYL SULFONE

Database identifiers

CAS: 4273-98-7
PubChem CID: 77956
DTXSID: DTXSID0044941
ChEMBL: CHEMBL2009408
UNII: 6VU39ID7LU
EC Number: 224-271-1
Nikkaji: J8.706H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 314

Experimental & physicochemical properties

Collision Cross Section151.8 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044941]

Physicochemical properties

Melting point: 120 · 120-122 °C(lit.)
Boiling point: 439.6 · 439.6±28.0 °C(Predicted)
Density: 1.295 · 1.295±0.06 g/cm3(Predicted)
pka: -1.06 · -1.06±0.10(Predicted)
form: solid
color: Pale yellow
InChI: 1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2
InChIKey: JBCUKQQIWSWEOK-UHFFFAOYSA-N
SMILES: Nc1ccccc1S(=O)(=O)c2ccccc2
CAS DataBase Reference: 4273 · 4273-98-7(CAS DataBase Reference)
FDA UNII: 6 VU39ID7LU · 6VU39ID7LU