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

C5F12O3S — CID 12871823

IUPACtrifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5F12O3S/c6-1(7,3(10,11)12)2(8,9)4(13,14)21(18,19)20-5(15,16)17
InChIKeyBXVBOSNKXVPFIT-UHFFFAOYSA-N
MW368.10 g/mol
LogP3.28
Rot. Bonds4

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

trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 12871823) has the molecular formula C5F12O3S and a molecular weight of 368.10 g/mol. Its IUPAC name is trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID12871823
Molecular FormulaC5F12O3S
Molecular Weight368.10 g/mol
Exact Mass367.94
IUPAC Nametrifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5F12O3S/c6-1(7,3(10,11)12)2(8,9)4(13,14)21(18,19)20-5(15,16)17
InChIKeyBXVBOSNKXVPFIT-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Perfluorobutanesulfonic acid
CID 67815
Potassium perfluorobutanesulfonate
CID 23675274
Perfluoro-1-butanesulfonyl fluoride
CID 67814
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl chloride
CID 324955
Perfluorobutanesulfonate
CID 3741048
Perfluorohexanesulfonate
CID 16760155
1-Pentanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-
CID 67816
Potassium 1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propanesulphonate
CID 23662569
Sodium 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfinate
CID 23671909
1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-, potassium salt (1:1)
CID 23678875
Lithium perfluorobutanesulfonate
CID 23681910
Methyl nonafluorobutanesulfonate
CID 2782761

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 12871823) is trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BXVBOSNKXVPFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F12O3S/c6-1(7,3(10,11)12)2(8,9)4(13,14)21(18,19)20-5(15,16)17.
What are the key properties of trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 368.10 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 12871823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).