1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate

C5H6F6O3S — CID 87624305

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c1-2-15(12,13)14-3(4(6,7)8)5(9,10)11/h3H,2H2,1H3
InChIKeyHMOBCGMRGDTUNH-UHFFFAOYSA-N
MW260.15 g/mol
LogP1.85
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate (PubChem CID 87624305) has the molecular formula C5H6F6O3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate
PubChem CID87624305
Molecular FormulaC5H6F6O3S
Molecular Weight260.15 g/mol
Exact Mass259.99
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c1-2-15(12,13)14-3(4(6,7)8)5(9,10)11/h3H,2H2,1H3
InChIKeyHMOBCGMRGDTUNH-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
1,1,1,3,3,3-Hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 14292220
1, 1, 1-Trifluoropropan-2-yl trifluoromethanesulfonatc
CID 57445280
1-Fluoropropan-2-yl trifluoromethanesulfonate
CID 87625139
1,1,1,3,3,3-Hexafluoropropan-2-yl methanesulfonate
CID 7330446
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
Ethyl 1h-tetrafluoroethanesulfonate
CID 129806231
Propan-2-yl 1,1-difluoroethanesulfonate
CID 134896563
2,2,2-Trifluoroethyl ester ethanesulfonic acid
CID 148098
Ethanesulfonic acid, 2,2,2-trifluoro-, ethyl ester
CID 10535734
1-Trifluoromethylethyl methanesulfonate
CID 15629015
2,2,3,3,4,4,4-Heptafluorobutyl 3,3,3-trifluoropropane-1-sulfonate
CID 16041647

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate (CID 87624305) is 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate is CCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate?
The InChIKey is HMOBCGMRGDTUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O3S/c1-2-15(12,13)14-3(4(6,7)8)5(9,10)11/h3H,2H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl ethanesulfonate has a molecular weight of 260.15 g/mol, XLogP of 1.85, 3 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 ethanesulfonate is sourced from PubChem (CID 87624305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).