1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C4F9O3S- — CID 3741048

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)/p-1
InChIKeyJGTNAGYHADQMCM-UHFFFAOYSA-M
MW299.09 g/mol
LogP1.96
Rot. Bonds3

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

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 3741048) has the molecular formula C4F9O3S- and a molecular weight of 299.09 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID3741048
Molecular FormulaC4F9O3S-
Molecular Weight299.09 g/mol
Exact Mass298.94
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)/p-1
InChIKeyJGTNAGYHADQMCM-UHFFFAOYSA-M
XLogP1.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Perfluorobutanesulfonic acid
CID 67815
Potassium perfluorobutanesulfonate
CID 23675274
Potassium perfluorohexanesulfonate
CID 23678874
Perfluorobutane sulfonamide
CID 10958205
Perfluoro-1-butanesulfonyl fluoride
CID 67814
1-Butanesulfinic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-
CID 596595
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl chloride
CID 324955
Sodium perfluorohexanesulfonate
CID 23704962
1-Hexanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-
CID 67918
Pentafluoroethylsulfonyl chloride
CID 324968
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulphonyl chloride
CID 100374
Perfluoropentanesulfonic acid
CID 75922

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 3741048) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JGTNAGYHADQMCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 299.09 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 3741048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).