(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol

C12H14F2O4S — CID 64904360

IUPAC(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCOc1cc(F)c(C(O)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-18-8-4-9(13)11(10(14)5-8)12(15)7-2-3-19(16,17)6-7/h4-5,7,12,15H,2-3,6H2,1H3
InChIKeyIDKWNXZHJMXICL-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.44
Rot. Bonds3

About (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol

(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 64904360) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID64904360
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Name(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCOc1cc(F)c(C(O)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-18-8-4-9(13)11(10(14)5-8)12(15)7-2-3-19(16,17)6-7/h4-5,7,12,15H,2-3,6H2,1H3
InChIKeyIDKWNXZHJMXICL-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-(2,6-difluoro-4-methoxyphenyl)methanol
CID 61099955
(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 82823031
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906438
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
(1,1-dioxothiolan-3-yl)-(5-fluoro-3-pyridinyl)methanol
CID 115336470
3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
CID 64903948
6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 60964343
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
3-(2,6-difluoro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825291
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol (CID 64904360) is (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol is COc1cc(F)c(C(O)C2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is IDKWNXZHJMXICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-18-8-4-9(13)11(10(14)5-8)12(15)7-2-3-19(16,17)6-7/h4-5,7,12,15H,2-3,6H2,1H3.
What are the key properties of (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol?
(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 292.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 64904360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).