(3,4-difluorophenyl)methyl methanesulfonate

C8H8F2O3S — CID 102620753

IUPAC(3,4-difluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C8H8F2O3S/c1-14(11,12)13-5-6-2-3-7(9)8(10)4-6/h2-4H,5H2,1H3
InChIKeyNUQKQTVRIRZCDT-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.44
Rot. Bonds3

About (3,4-difluorophenyl)methyl methanesulfonate

(3,4-difluorophenyl)methyl methanesulfonate (PubChem CID 102620753) has the molecular formula C8H8F2O3S and a molecular weight of 222.21 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methyl methanesulfonate
PubChem CID102620753
Molecular FormulaC8H8F2O3S
Molecular Weight222.21 g/mol
Exact Mass222.02
IUPAC Name(3,4-difluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C8H8F2O3S/c1-14(11,12)13-5-6-2-3-7(9)8(10)4-6/h2-4H,5H2,1H3
InChIKeyNUQKQTVRIRZCDT-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethyl)benzyl sulfamate
CID 24761699
(Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 2775939
3-[3-(Trifluoromethyl)phenyl]propyl methanesulfonate
CID 46222192
Methanesulfonic acid, trifluoro-, 1-phenylethenyl ester
CID 11196068
2,2-Difluoro-2-(4-fluorophenyl)ethyl trifluoromethanesulfonate
CID 118938600
Benzyl sulfate;hydron
CID 173075422
Methanesulfonic acid, 2-phenylethyl ester
CID 146679
Benzyl mesylate
CID 148757
1-Phenylpropan-2-yl methanesulfonate
CID 148938
Benzyl trifluoromethanesulfonate
CID 11096711
Benzenemethanol, 2-fluoro-alpha-methyl-, 1-methanesulfonate
CID 11183555
2,2,2-Trifluoro-1-phenylethyl trifluoromethanesulfonate
CID 11666699

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methyl methanesulfonate?
The IUPAC name of (3,4-difluorophenyl)methyl methanesulfonate (CID 102620753) is (3,4-difluorophenyl)methyl methanesulfonate.
What is the SMILES notation for (3,4-difluorophenyl)methyl methanesulfonate?
The canonical SMILES for (3,4-difluorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)methyl methanesulfonate?
The InChIKey is NUQKQTVRIRZCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O3S/c1-14(11,12)13-5-6-2-3-7(9)8(10)4-6/h2-4H,5H2,1H3.
What are the key properties of (3,4-difluorophenyl)methyl methanesulfonate?
(3,4-difluorophenyl)methyl methanesulfonate has a molecular weight of 222.21 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methyl methanesulfonate is sourced from PubChem (CID 102620753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).