[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol

C15H10F4O2S — CID 59378229

IUPAC[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol
SMILESOCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H10F4O2S/c16-8-5-10(14-12(6-8)22-13(7-20)21-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13,20H,7H2
InChIKeyYHNSCTIHSLNJRK-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.31
Rot. Bonds2

About [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol

[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol (PubChem CID 59378229) has the molecular formula C15H10F4O2S and a molecular weight of 330.30 g/mol. Its IUPAC name is [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol.

Molecular Properties

Compound Name[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol
PubChem CID59378229
Molecular FormulaC15H10F4O2S
Molecular Weight330.30 g/mol
Exact Mass330.03
IUPAC Name[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol
SMILESOCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H10F4O2S/c16-8-5-10(14-12(6-8)22-13(7-20)21-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13,20H,7H2
InChIKeyYHNSCTIHSLNJRK-UHFFFAOYSA-N
XLogP4.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol 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

(1R)-1-(4-fluorophenyl)-1-[(2S)-3-oxo-1,3lambda4-benzoxathiol-2-yl]ethanol
CID 21583802
(1S)-1-(4-fluorophenyl)-1-[(2S)-3-oxo-1,3lambda4-benzoxathiol-2-yl]ethanol
CID 21583803
(1R)-1-(4-fluorophenyl)-1-[(2R)-3-oxo-1,3lambda4-benzoxathiol-2-yl]ethanol
CID 21583804
(1S)-1-(4-fluorophenyl)-1-[(2R)-3-oxo-1,3lambda4-benzoxathiol-2-yl]ethanol
CID 21583805
(1R)-1-[(2S)-3-oxo-1,3lambda4-benzoxathiol-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 21583806
(1R)-1-[(2R)-3-oxo-1,3lambda4-benzoxathiol-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 21583808
(1S)-1-[(2R)-3-oxo-1,3lambda4-benzoxathiol-2-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 21583809
(1S)-2,2,2-trifluoro-1-[(2S)-3-oxo-1,3lambda4-benzoxathiol-2-yl]-1-phenylethanol
CID 21583810
(1R)-2,2,2-trifluoro-1-[(2S)-3-oxo-1,3lambda4-benzoxathiol-2-yl]-1-phenylethanol
CID 21583811
(1R)-2,2,2-trifluoro-1-[(2R)-3-oxo-1,3lambda4-benzoxathiol-2-yl]-1-phenylethanol
CID 21583813
[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine
CID 24897914
5-Fluoro-2-methoxy-1-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]benzene
CID 59378212

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol?
The IUPAC name of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol (CID 59378229) is [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol.
What is the SMILES notation for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol?
The canonical SMILES for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol is OCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1.
What is the InChIKey of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol?
The InChIKey is YHNSCTIHSLNJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O2S/c16-8-5-10(14-12(6-8)22-13(7-20)21-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13,20H,7H2.
What are the key properties of [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol?
[5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol has a molecular weight of 330.30 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol is sourced from PubChem (CID 59378229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).