2-phenyl-4-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrimidine-5-carboxylic acid

2-phenyl-4-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrimidine-5-carboxylic acid

CAS: 477854-57-2

Formula: C18H11F3N2O2S

SMILES: OC(=O)C1=CN=C(N=C1SC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1

IUPAC: 2-phenyl-4-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrimidine-5-carboxylic acid

InChI: InChI=1S/C18H11F3N2O2S/c19-18(20,21)12-7-4-8-13(9-12)26-16-14(17(24)25)10-22-15(23-16)11-5-2-1-3-6-11/h1-10H,(H,24,25)

Composition: C (57.45%), H (2.95%), F (15.14%), N (7.44%), O (8.50%), S (8.52%)

Molar Mass: 376.35

Atom Count: 37

Heavy Atom Count: 26

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	376.049333265
Formal Charge	0
FSP3	0.06
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	UKOICXQVYVTYLP-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	104.36
Topological Polar Surface Area	63.08
Polarizability	34.83
Ring Count	3
Rotatable Bond Count	5

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90%	<2 Days	477854-57-2		$51.35-$524.40$51.35$63.37$86.31$524.40