ISDA: 9SW1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQ6

IUPAC Name: 4-[(4-carboxyphenyl)sulfonylamino]-2-oxidanyl-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: C14 H11 N O7 S

Molecular weight: 337.305

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(4-carboxyphenyl)sulfonylamino]-2-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H11NO7S/c16-12-7-9(3-6-11(12)14(19)20)15-23(21,22)10-4-1-8(2-5-10)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)
InChIKey	InChI	1.06	UKVMMJWBVSZKFG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(C(O)=O)c(O)c2
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(C(O)=O)c(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O

Chemical Database Mapping