2-{[(4-chlorophenyl)methyl]sulfanyl}-4-(4-cyclohexylphenyl)-4-oxobutanoic acid

2-{[(4-chlorophenyl)methyl]sulfanyl}-4-(4-cyclohexylphenyl)-4-oxobutanoic acid

CAS: 301193-71-5

Formula: C23H25ClO3S

SMILES: OC(=O)C(CC(=O)C1=CC=C(C=C1)C1CCCCC1)SCC1=CC=C(Cl)C=C1

IUPAC: 2-{[(4-chlorophenyl)methyl]sulfanyl}-4-(4-cyclohexylphenyl)-4-oxobutanoic acid

InChI: InChI=1/C23H25ClO3S/c24-20-12-6-16(7-13-20)15-28-22(23(26)27)14-21(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14-15H2,(H,26,27)

Composition: C (66.25%), H (6.04%), Cl (8.50%), O (11.51%), S (7.69%)

Molar Mass: 416.96

Atom Count: 53

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	416.1212935
Formal Charge	0
FSP3	0.39
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	IPGMIUZSKCOUQC-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	115.13
Topological Polar Surface Area	54.37
Polarizability	44.86
Ring Count	3
Rotatable Bond Count	8

Suppliers

Key Organics Ltd

Supplier Profile

Purity	LeadTime	CAS	PacketSize	UnitPrice
90%	<2 Days	301193-71-5		$51.35-$86.31$51.35$63.37$86.31