1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate

C4H2F7O3S- — CID 140609721

IUPAC1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate
SMILESO=S(=O)([O-])C(C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F7O3S/c5-1(3(6,7)8)2(4(9,10)11)15(12,13)14/h1-2H,(H,12,13,14)/p-1
InChIKeyCDMZFYOESIXSNL-UHFFFAOYSA-M
MW263.11 g/mol
LogP1.36
Rot. Bonds2

About 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate

1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate (PubChem CID 140609721) has the molecular formula C4H2F7O3S- and a molecular weight of 263.11 g/mol. Its IUPAC name is 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate.

Molecular Properties

Compound Name1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate
PubChem CID140609721
Molecular FormulaC4H2F7O3S-
Molecular Weight263.11 g/mol
Exact Mass262.96
IUPAC Name1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate
SMILESO=S(=O)([O-])C(C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F7O3S/c5-1(3(6,7)8)2(4(9,10)11)15(12,13)14/h1-2H,(H,12,13,14)/p-1
InChIKeyCDMZFYOESIXSNL-UHFFFAOYSA-M
XLogP1.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 1,2,2,2-tetrafluoroethanesulfonate
CID 174226191
potassium 1,2,2,3,4,4-hexafluorobutane-1-sulfonate
CID 134206422
1,1,2,3,3-pentafluoropropane-1-sulfonate
CID 58298540
lithium 1,2,2,3,4,5,6,6-octafluorohexane-1-sulfonate
CID 134207024
lithium 1,1,2,2-tetrafluoroethanesulfonate
CID 87303573
1,1,1,4,4,4-hexafluorobutane-2-sulfonate
CID 23533131
potassium 1,2,2,3,4,5,6,6-octafluorohexane-1-sulfonate
CID 134206944
lithium 1,2,2,3,3,4,5,6,7,7-decafluoroheptane-1-sulfonate
CID 134207484
lithium 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate
CID 134206668
2,2-dichloro-1,1,1-trifluoroethane;sulfuryl dichloride
CID 19786045
potassium 1,1,2,2,3,4,4,4-octafluorobutane-1-sulfonate
CID 141492476
lithium 1,2,2,3,3,4,4,5,6,7,7-undecafluoroheptane-1-sulfonate
CID 134207102

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate?
The IUPAC name of 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate (CID 140609721) is 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate.
What is the SMILES notation for 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate?
The canonical SMILES for 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate is O=S(=O)([O-])C(C(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate?
The InChIKey is CDMZFYOESIXSNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3F7O3S/c5-1(3(6,7)8)2(4(9,10)11)15(12,13)14/h1-2H,(H,12,13,14)/p-1.
What are the key properties of 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate?
1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate has a molecular weight of 263.11 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,4,4,4-heptafluorobutane-2-sulfonate is sourced from PubChem (CID 140609721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).