4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride

C6H10ClF3O2S — CID 84727800

IUPAC4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(CCS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C6H10ClF3O2S/c1-5(2,6(8,9)10)3-4-13(7,11)12/h3-4H2,1-2H3
InChIKeyMNFZSHOTWMHPTM-UHFFFAOYSA-N
MW238.66 g/mol
LogP2.53
Rot. Bonds3

About 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride

4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride (PubChem CID 84727800) has the molecular formula C6H10ClF3O2S and a molecular weight of 238.66 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride
PubChem CID84727800
Molecular FormulaC6H10ClF3O2S
Molecular Weight238.66 g/mol
Exact Mass238.00
IUPAC Name4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC(C)(CCS(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C6H10ClF3O2S/c1-5(2,6(8,9)10)3-4-13(7,11)12/h3-4H2,1-2H3
InChIKeyMNFZSHOTWMHPTM-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.66
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethylbutane-1-sulfonyl chloride
CID 60911640
2,2-Dimethylbutane-1-sulfonyl chloride
CID 88004578
3-Fluoro-2,2-dimethylpropane-1-sulfonyl chloride
CID 84661777
3,3-Difluoro-2,2-dimethylpropane-1-sulfonyl chloride
CID 84674725
(1-(Difluoromethyl)cyclobutyl)methanesulfonyl chloride
CID 84684212
4,4-Difluoro-2-methylbutane-1-sulfonyl chloride
CID 84722343
4,4,4-Trifluoro-2-methylbutane-1-sulfonyl chloride
CID 84725559
3,3,3-Trifluoro-2,2-dimethylpropane-1-sulfonyl chloride
CID 84725562
4,4,4-Trifluoro-2,2-dimethylbutane-1-sulfonyl chloride
CID 84727799
(2,2-Difluoro-1-methylcyclopropyl)methanesulfonyl chloride
CID 122163796
(1-(Trifluoromethyl)cyclobutyl)methanesulfonyl chloride
CID 125424288
4,4-Difluoro-3-methylbutane-1-sulfonyl chloride
CID 138040630

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride (CID 84727800) is 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride is CC(C)(CCS(=O)(=O)Cl)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride?
The InChIKey is MNFZSHOTWMHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClF3O2S/c1-5(2,6(8,9)10)3-4-13(7,11)12/h3-4H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride?
4,4,4-trifluoro-3,3-dimethylbutane-1-sulfonyl chloride has a molecular weight of 238.66 g/mol, XLogP of 2.53, 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-3,3-dimethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 84727800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).