ISDA: 9SZM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSI

IUPAC Name: 4-[(3-fluorophenyl)sulfonylamino]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccccc1)c1ccccc1

InChI: InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H

InChI Key: XAUGWFWQVYXATQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H10 F N O4 S

Molecular weight: 295.286

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(3-fluorophenyl)sulfonylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H10FNO4S/c14-10-2-1-3-12(8-10)20(18,19)15-11-6-4-9(5-7-11)13(16)17/h1-8,15H,(H,16,17)
InChIKey	InChI	1.06	SQVQQBOZCMYFFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(N[S](=O)(=O)c2cccc(F)c2)cc1
SMILES	CACTVS	3.385	OC(=O)c1ccc(N[S](=O)(=O)c2cccc(F)c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)C(=O)O)F

Chemical Database Mapping