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

C7HF15O3S — CID 14292220

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7HF15O3S/c8-2(9,10)1(3(11,12)13)25-26(23,24)7(21,22)5(16,17)4(14,15)6(18,19)20/h1H
InChIKeyUSGIGMPEVWTUKX-UHFFFAOYSA-N
MW450.12 g/mol
LogP4.25
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 14292220) has the molecular formula C7HF15O3S and a molecular weight of 450.12 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID14292220
Molecular FormulaC7HF15O3S
Molecular Weight450.12 g/mol
Exact Mass449.94
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7HF15O3S/c8-2(9,10)1(3(11,12)13)25-26(23,24)7(21,22)5(16,17)4(14,15)6(18,19)20/h1H
InChIKeyUSGIGMPEVWTUKX-UHFFFAOYSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.12
LogP ≤ 54.25
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'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

2,2,2-Trifluoroethyl perfluorobutylsulfonate
CID 2777144
2,2,3,3-Tetrafluoropropyl trifluoromethanesulfonate
CID 3792475
2,2,3,3,4,4,4-Heptafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 2782371
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
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
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate
CID 86638305
1,1,1,3,3,3-Hexafluoroisopropyl Trifluoromethanesulfonate
CID 2775011
2,2,3,3,3-Pentafluoropropyl trifluoromethanesulfonate
CID 2776019
1,3-Difluoropropan-2-yl trifluoromethanesulfonate
CID 57115456
1, 1, 1-Trifluoropropan-2-yl trifluoromethanesulfonatc
CID 57445280

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 14292220) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is USGIGMPEVWTUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF15O3S/c8-2(9,10)1(3(11,12)13)25-26(23,24)7(21,22)5(16,17)4(14,15)6(18,19)20/h1H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 450.12 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 14292220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).