methyl 1,1-difluorobutane-1-sulfonate

C5H10F2O3S — CID 87154528

IUPACmethyl 1,1-difluorobutane-1-sulfonate
SMILESCCCC(F)(F)S(=O)(=O)OC
InChIInChI=1S/C5H10F2O3S/c1-3-4-5(6,7)11(8,9)10-2/h3-4H2,1-2H3
InChIKeyOIVJLFHVVDZFQX-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.36
Rot. Bonds4

About methyl 1,1-difluorobutane-1-sulfonate

methyl 1,1-difluorobutane-1-sulfonate (PubChem CID 87154528) has the molecular formula C5H10F2O3S and a molecular weight of 188.19 g/mol. Its IUPAC name is methyl 1,1-difluorobutane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1-difluorobutane-1-sulfonate
PubChem CID87154528
Molecular FormulaC5H10F2O3S
Molecular Weight188.19 g/mol
Exact Mass188.03
IUPAC Namemethyl 1,1-difluorobutane-1-sulfonate
SMILESCCCC(F)(F)S(=O)(=O)OC
InChIInChI=1S/C5H10F2O3S/c1-3-4-5(6,7)11(8,9)10-2/h3-4H2,1-2H3
InChIKeyOIVJLFHVVDZFQX-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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

CID 58070593
CID 58070593
CID 15666285
CID 15666285
CID 42598316
CID 42598316
CID 134881824
CID 134881824
CID 134896563
CID 134896563
CID 14681965
CID 14681965
CID 20811121
CID 20811121
CID 21946970
CID 21946970
CID 58070599
CID 58070599
CID 58070603
CID 58070603
CID 58070648
CID 58070648
CID 58422510
CID 58422510

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-difluorobutane-1-sulfonate?
The IUPAC name of methyl 1,1-difluorobutane-1-sulfonate (CID 87154528) is methyl 1,1-difluorobutane-1-sulfonate.
What is the SMILES notation for methyl 1,1-difluorobutane-1-sulfonate?
The canonical SMILES for methyl 1,1-difluorobutane-1-sulfonate is CCCC(F)(F)S(=O)(=O)OC.
What is the InChIKey of methyl 1,1-difluorobutane-1-sulfonate?
The InChIKey is OIVJLFHVVDZFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O3S/c1-3-4-5(6,7)11(8,9)10-2/h3-4H2,1-2H3.
What are the key properties of methyl 1,1-difluorobutane-1-sulfonate?
methyl 1,1-difluorobutane-1-sulfonate has a molecular weight of 188.19 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-difluorobutane-1-sulfonate is sourced from PubChem (CID 87154528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).