4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride

C5H8ClF3O2S — CID 84725559

IUPAC4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride
SMILESCC(CC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C5H8ClF3O2S/c1-4(2-5(7,8)9)3-12(6,10)11/h4H,2-3H2,1H3
InChIKeyURFSKSBXIQVYBA-UHFFFAOYSA-N
MW224.63 g/mol
LogP2.14
Rot. Bonds3

About 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride

4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride (PubChem CID 84725559) has the molecular formula C5H8ClF3O2S and a molecular weight of 224.63 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride
PubChem CID84725559
Molecular FormulaC5H8ClF3O2S
Molecular Weight224.63 g/mol
Exact Mass223.99
IUPAC Name4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride
SMILESCC(CC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C5H8ClF3O2S/c1-4(2-5(7,8)9)3-12(6,10)11/h4H,2-3H2,1H3
InChIKeyURFSKSBXIQVYBA-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.63
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride?
The IUPAC name of 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride (CID 84725559) is 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride is CC(CC(F)(F)F)CS(=O)(=O)Cl.
What is the InChIKey of 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride?
The InChIKey is URFSKSBXIQVYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3O2S/c1-4(2-5(7,8)9)3-12(6,10)11/h4H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride?
4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride has a molecular weight of 224.63 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 84725559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).