2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone

C16H9F3O2S — CID 11702528

IUPAC2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone
SMILESO=C(c1cc(-c2ccccc2)c2ccsc2c1O)C(F)(F)F
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)15(21)12-8-11(9-4-2-1-3-5-9)10-6-7-22-14(10)13(12)20/h1-8,20H
InChIKeyWSHZKBOWTQBRQA-UHFFFAOYSA-N
MW322.31 g/mol
LogP5.02
Rot. Bonds2

About 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone

2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone (PubChem CID 11702528) has the molecular formula C16H9F3O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone
PubChem CID11702528
Molecular FormulaC16H9F3O2S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone
SMILESO=C(c1cc(-c2ccccc2)c2ccsc2c1O)C(F)(F)F
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)15(21)12-8-11(9-4-2-1-3-5-9)10-6-7-22-14(10)13(12)20/h1-8,20H
InChIKeyWSHZKBOWTQBRQA-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614
5-phenylthieno[3,2-e][1]benzothiol-4-ol
CID 102205778
methyl 7-hydroxy-4-thiophen-2-yl-1-benzothiophene-6-carboxylate
CID 135020771
cyclohepta[e][1]benzothiol-4-one
CID 154183474
2-hydroxy-5-phenyl-4-(trifluoromethyl)benzoic acid
CID 175158556
1-hydroxy-N,4-diphenylnaphthalene-2-carboxamide
CID 141440048
2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanone
CID 2761164
5-hydroxy-4-iodo-1-benzothiophene-7-carboxylic acid
CID 130944016
1-ethyl-7-hydroxy-4-phenylindole-6-carboxylic acid
CID 174792503
7-hydroxy-4-methylthieno[3,2-c]pyridine-6-carboxylic acid
CID 141154675
4-(4-bromophenyl)-1-hydroxynaphthalene-2-carboxylic acid
CID 174875229
disodium;4,5-diphenylphthalate
CID 134868371

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone (CID 11702528) is 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone is O=C(c1cc(-c2ccccc2)c2ccsc2c1O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone?
The InChIKey is WSHZKBOWTQBRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S/c17-16(18,19)15(21)12-8-11(9-4-2-1-3-5-9)10-6-7-22-14(10)13(12)20/h1-8,20H.
What are the key properties of 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone?
2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone has a molecular weight of 322.31 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone is sourced from PubChem (CID 11702528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).