[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

C16H9F7O4S — CID 57238070

IUPAC[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1ccc(C(F)(F)F)c(F)c1O
InChIInChI=1S/C16H9F7O4S/c1-28(26,27)11-6-7(15(18,19)20)2-3-8(11)13(24)9-4-5-10(16(21,22)23)12(17)14(9)25/h2-6,25H,1H3
InChIKeyIRWIBUDRORXDTR-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.20
Rot. Bonds3

About [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 57238070) has the molecular formula C16H9F7O4S and a molecular weight of 430.30 g/mol. Its IUPAC name is [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID57238070
Molecular FormulaC16H9F7O4S
Molecular Weight430.30 g/mol
Exact Mass430.01
IUPAC Name[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1ccc(C(F)(F)F)c(F)c1O
InChIInChI=1S/C16H9F7O4S/c1-28(26,27)11-6-7(15(18,19)20)2-3-8(11)13(24)9-4-5-10(16(21,22)23)12(17)14(9)25/h2-6,25H,1H3
InChIKeyIRWIBUDRORXDTR-UHFFFAOYSA-N
XLogP4.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 139698650
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 54365557
CID 69303460
CID 69303460
potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
CID 173156948
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 151187137
(5-cyclopropyl-2,3-dihydro-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142685131
1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146009239
[5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142693091
(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
CID 174793712
(Z)-3-cyclopropyl-3-(dimethylamino)-2-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 67651757
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CID 57238070) is [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1ccc(C(F)(F)F)c(F)c1O.
What is the InChIKey of [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is IRWIBUDRORXDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7O4S/c1-28(26,27)11-6-7(15(18,19)20)2-3-8(11)13(24)9-4-5-10(16(21,22)23)12(17)14(9)25/h2-6,25H,1H3.
What are the key properties of [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 430.30 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 57238070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).