3,3-difluorobutyl methanesulfonate

C5H10F2O3S — CID 86666298

IUPAC3,3-difluorobutyl methanesulfonate
SMILESCC(F)(F)CCOS(C)(=O)=O
InChIInChI=1S/C5H10F2O3S/c1-5(6,7)3-4-10-11(2,8)9/h3-4H2,1-2H3
InChIKeyGNHJANXAAWJSJU-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.01
Rot. Bonds4

About 3,3-difluorobutyl methanesulfonate

3,3-difluorobutyl methanesulfonate (PubChem CID 86666298) has the molecular formula C5H10F2O3S and a molecular weight of 188.19 g/mol. Its IUPAC name is 3,3-difluorobutyl methanesulfonate.

Molecular Properties

Compound Name3,3-difluorobutyl methanesulfonate
PubChem CID86666298
Molecular FormulaC5H10F2O3S
Molecular Weight188.19 g/mol
Exact Mass188.03
IUPAC Name3,3-difluorobutyl methanesulfonate
SMILESCC(F)(F)CCOS(C)(=O)=O
InChIInChI=1S/C5H10F2O3S/c1-5(6,7)3-4-10-11(2,8)9/h3-4H2,1-2H3
InChIKeyGNHJANXAAWJSJU-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutyl methanesulfonate?
The IUPAC name of 3,3-difluorobutyl methanesulfonate (CID 86666298) is 3,3-difluorobutyl methanesulfonate.
What is the SMILES notation for 3,3-difluorobutyl methanesulfonate?
The canonical SMILES for 3,3-difluorobutyl methanesulfonate is CC(F)(F)CCOS(C)(=O)=O.
What is the InChIKey of 3,3-difluorobutyl methanesulfonate?
The InChIKey is GNHJANXAAWJSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O3S/c1-5(6,7)3-4-10-11(2,8)9/h3-4H2,1-2H3.
What are the key properties of 3,3-difluorobutyl methanesulfonate?
3,3-difluorobutyl methanesulfonate has a molecular weight of 188.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutyl methanesulfonate is sourced from PubChem (CID 86666298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).