ISDA: 2ZCR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: B69

IUPAC Name: (1R)-4-(4'-butyl[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: C20 H27 O6 P S

Molecular weight: 426.464

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 14

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)C(CCCc1ccc(cc1)c1ccc(CCCC)cc1)S(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C20H27O6PS/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26)/t20-/m1/s1
InChIKey	InChI	1.06	OREYYBVIEVJHEQ-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](O)(O)=O)[S](O)(=O)=O)cc2
SMILES	CACTVS	3.385	CCCCc1ccc(cc1)c2ccc(CCC[CH]([P](O)(O)=O)[S](O)(=O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCc1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCc1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O)O)S(=O)(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	24748048
ZINC	ZINC000013746378