5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

CAS: 244126-64-5

Formula: C10H5F3O2S

SMILES: OC(=O)C1=CC2=CC(=CC=C2S1)C(F)(F)F

IUPAC: 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

InChI: InChI=1S/C10H5F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-4H,(H,14,15)

Composition: C (48.78%), H (2.05%), F (23.15%), O (13.00%), S (13.02%)

Molar Mass: 246.2

Atom Count: 21

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	245.996235064
Formal Charge	0
FSP3	0.1
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	ROIKYRUNAMGSHG-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.41
Topological Polar Surface Area	37.3
Polarizability	20.06
Ring Count	2
Rotatable Bond Count	2

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