ISDA: 2ZCS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B70

IUPAC Name: (1R)-4-([1,1'-biphenyl]-4-yl)-1-phosphonobutane-1-sulfonic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H19 O6 P S

Molecular weight: 370.357

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1R)-4-([1,1'-biphenyl]-4-yl)-1-phosphonobutane-1-sulfonic acid
OpenEye OEToolkits	3.1.0.0	(1~{R})-4-(4-phenylphenyl)-1-phosphono-butane-1-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)C(CCCc1ccc(cc1)c1ccccc1)S(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C16H19O6PS/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
InChIKey	InChI	1.06	XIIYQLCRTNBXRS-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](O)(=O)=O
SMILES	CACTVS	3.385	O[P](O)(=O)[CH](CCCc1ccc(cc1)c2ccccc2)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O)O)S(=O)(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	24748049
ZINC	ZINC000013746356