[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol

C14H9Cl2FO2S — CID 59378213

IUPAC[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol
SMILESOCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H9Cl2FO2S/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)19-12(6-18)20-11/h1-5,12,18H,6H2
InChIKeyJDFXIHKLDXYUJL-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.60
Rot. Bonds2

About [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol

[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol (PubChem CID 59378213) has the molecular formula C14H9Cl2FO2S and a molecular weight of 331.20 g/mol. Its IUPAC name is [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol.

Molecular Properties

Compound Name[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol
PubChem CID59378213
Molecular FormulaC14H9Cl2FO2S
Molecular Weight331.20 g/mol
Exact Mass329.97
IUPAC Name[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol
SMILESOCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H9Cl2FO2S/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)19-12(6-18)20-11/h1-5,12,18H,6H2
InChIKeyJDFXIHKLDXYUJL-UHFFFAOYSA-N
XLogP4.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dioxo-1,3lambda6-benzoxathiol-2-yl]methanamine
CID 24897918
1-(2-Chlorophenyl)-5-fluoro-2-methoxy-3-methylsulfanylbenzene
CID 59378216
[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methanol
CID 59378219
C-[5-Fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-yl]-methylamine
CID 59378220
[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol
CID 59378223
2',6'-Dichloro-5-fluoro-2-methoxy-3-methylsulfanyl-biphenyl
CID 59378225
Toluene-4-sulfonic acid 5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-ylmethyl ester
CID 59378226
[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol
CID 59378229
2-Azidomethyl-5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiole
CID 59378230
7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiole-2-carboxylic acid
CID 59378242
7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiole-2,2-dicarboxylic acid diethyl ester
CID 59378252
[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3lambda4-benzoxathiol-2-yl]methanamine
CID 68604625

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol?
The IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol (CID 59378213) is [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol.
What is the SMILES notation for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol?
The canonical SMILES for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol is OCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1.
What is the InChIKey of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol?
The InChIKey is JDFXIHKLDXYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FO2S/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)19-12(6-18)20-11/h1-5,12,18H,6H2.
What are the key properties of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol?
[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol has a molecular weight of 331.20 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methanol is sourced from PubChem (CID 59378213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).