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

C5HF11O3S — CID 76900096

IUPACdifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5HF11O3S/c6-1(7)19-20(17,18)5(15,16)3(10,11)2(8,9)4(12,13)14/h1H
InChIKeyJQPLIYBPPKTWQX-UHFFFAOYSA-N
MW350.11 g/mol
LogP2.98
Rot. Bonds5

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

difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 76900096) has the molecular formula C5HF11O3S and a molecular weight of 350.11 g/mol. Its IUPAC name is difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID76900096
Molecular FormulaC5HF11O3S
Molecular Weight350.11 g/mol
Exact Mass349.95
IUPAC Namedifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5HF11O3S/c6-1(7)19-20(17,18)5(15,16)3(10,11)2(8,9)4(12,13)14/h1H
InChIKeyJQPLIYBPPKTWQX-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.11
LogP ≤ 52.98
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

Perfluorobutanesulfonate
CID 3741048
2,2,2-Trifluoroethyl perfluorobutylsulfonate
CID 2777144
Methyl nonafluorobutanesulfonate
CID 2782761
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate
CID 23505222
2,2-Difluoroethyl nonafluorobutane-1-sulfonate
CID 56776505
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate
CID 86624658
Trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12871823
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonate
CID 178529849
1,1,2-Trifluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18182756
Trifluoromethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 21732728
Methyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 21846834
Methyl Pentafluoroethanesulfonate
CID 22020310

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 76900096) is difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OC(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JQPLIYBPPKTWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF11O3S/c6-1(7)19-20(17,18)5(15,16)3(10,11)2(8,9)4(12,13)14/h1H.
What are the key properties of difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 350.11 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 76900096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).