2-[2-carboxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)benzoic acid

Systemtic Name: 2-[2-carboxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)benzoic acid Openeye Name: 2-[2-carboxy-5-(1,1-dimethylhexyl)phenyl]sulfanyl-4-(1,1-dimethylhexyl)benzoic acid CAS Name: 2-[[2-carboxy-5-(2-methylheptan-2-yl)phenyl]thio]-4-(2-methylheptan-2-yl)benzoic acid IUPAC Name: 2-[2-carboxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)benzoic acid Traditional Name: 2-[[2-carboxy-5-(1,1-dimethylhexyl)phenyl]thio]-4-(1,1-dimethylhexyl)benzoic acid Formula: C30H42O4S MolecularWeight: 498.71708

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)(C)C1=CC(=C(C=C1)C(=O)O)SC2=C(C=CC(=C2)C(C)(C)CCCCC)C(=O)O

Isomeric SMILES

CCCCCC(C)(C)C1=CC(=C(C=C1)C(=O)O)SC2=C(C=CC(=C2)C(C)(C)CCCCC)C(=O)O

InChI

InChI=1S/C30H42O4S/c1-7-9-11-17-29(3,4)21-13-15-23(27(31)32)25(19-21)35-26-20-22(14-16-24(26)28(33)34)30(5,6)18-12-10-8-2/h13-16,19-20H,7-12,17-18H2,1-6H3,(H,31,32)(H,33,34)