3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride

C5H4ClF7O2S — CID 58901152

IUPAC3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4ClF7O2S/c6-16(14,15)2-1-3(7,4(8,9)10)5(11,12)13/h1-2H2
InChIKeyYDJBKIIVMIVBIG-UHFFFAOYSA-N
MW296.59 g/mol
LogP2.78
Rot. Bonds3

About 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride

3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride (PubChem CID 58901152) has the molecular formula C5H4ClF7O2S and a molecular weight of 296.59 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride
PubChem CID58901152
Molecular FormulaC5H4ClF7O2S
Molecular Weight296.59 g/mol
Exact Mass295.95
IUPAC Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4ClF7O2S/c6-16(14,15)2-1-3(7,4(8,9)10)5(11,12)13/h1-2H2
InChIKeyYDJBKIIVMIVBIG-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.59
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride?
The IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride (CID 58901152) is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride?
The canonical SMILES for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride is O=S(=O)(Cl)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride?
The InChIKey is YDJBKIIVMIVBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF7O2S/c6-16(14,15)2-1-3(7,4(8,9)10)5(11,12)13/h1-2H2.
What are the key properties of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride?
3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride has a molecular weight of 296.59 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 58901152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).