4,4-difluoro-3-methylbutane-1-sulfonyl chloride

C5H9ClF2O2S — CID 138040630

IUPAC4,4-difluoro-3-methylbutane-1-sulfonyl chloride
SMILESCC(CCS(=O)(=O)Cl)C(F)F
InChIInChI=1S/C5H9ClF2O2S/c1-4(5(7)8)2-3-11(6,9)10/h4-5H,2-3H2,1H3
InChIKeyMHYXNQCFZHSLIC-UHFFFAOYSA-N
MW206.64 g/mol
LogP1.85
Rot. Bonds4

About 4,4-difluoro-3-methylbutane-1-sulfonyl chloride

4,4-difluoro-3-methylbutane-1-sulfonyl chloride (PubChem CID 138040630) has the molecular formula C5H9ClF2O2S and a molecular weight of 206.64 g/mol. Its IUPAC name is 4,4-difluoro-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name4,4-difluoro-3-methylbutane-1-sulfonyl chloride
PubChem CID138040630
Molecular FormulaC5H9ClF2O2S
Molecular Weight206.64 g/mol
Exact Mass206.00
IUPAC Name4,4-difluoro-3-methylbutane-1-sulfonyl chloride
SMILESCC(CCS(=O)(=O)Cl)C(F)F
InChIInChI=1S/C5H9ClF2O2S/c1-4(5(7)8)2-3-11(6,9)10/h4-5H,2-3H2,1H3
InChIKeyMHYXNQCFZHSLIC-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.64
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 4,4-difluoro-3-methylbutane-1-sulfonyl chloride (CID 138040630) is 4,4-difluoro-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 4,4-difluoro-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 4,4-difluoro-3-methylbutane-1-sulfonyl chloride is CC(CCS(=O)(=O)Cl)C(F)F.
What is the InChIKey of 4,4-difluoro-3-methylbutane-1-sulfonyl chloride?
The InChIKey is MHYXNQCFZHSLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClF2O2S/c1-4(5(7)8)2-3-11(6,9)10/h4-5H,2-3H2,1H3.
What are the key properties of 4,4-difluoro-3-methylbutane-1-sulfonyl chloride?
4,4-difluoro-3-methylbutane-1-sulfonyl chloride has a molecular weight of 206.64 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 138040630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).