Phenyl 2-aminobenzenesulfonate

C12H11NO3SCAS 68227-69-0249.28 g/mol

Open in Covalent MOL file
NH2SOOO
Primary amineSulfonate ester

Properties

Molecular formula
C12H11NO3S
Molar mass
249.28 g/mol
Exact mass
249.0460 Da
Melting point
69–71 °C
logP
2.04Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
68227-69-0
SMILES
Nc1ccccc1S(=O)(=O)Oc1ccccc1
InChIKey
DELFPZLNAZAZRE-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO3S/c13-11-8-4-5-9-12(11)17(14,15)16-10-6-2-1-3-7-10/h1-9H,13H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Benzenesulfonic acid, 2-amino-, phenyl ester
  • 2-Aminobenzenesulfonic acid phenyl ester

Work with Phenyl 2-aminobenzenesulfonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1′-[(1-Methylethylidene)di-4,1-phenylene] bis(2-aminobenzenesulfonate)68015-60-168 % similar 2-(Phenylsulfonyl)aniline4273-98-750 % similar 2-Aminobenzenesulfonamide3306-62-548 % similar Orthanilic acid88-21-147 % similar 2-(Propane-2-sulfonyl)aniline76697-50-243 % similar Phenyl methanesulfonate16156-59-541 % similar 2-Phenoxyaniline2688-84-841 % similar 2-Amino-N-ethyl-N-phenylbenzenesulfonamide81-10-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(4-Hydroxyphenyl)benzenesulfonamide5471-90-9 3-Acetyl-1-(phenylsulfonyl)pyrrole81453-98-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook