2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

C5H2F10O3S — CID 87182986

IUPAC2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F10O3S/c6-2(7,8)1-18-19(16,17)5(14,15)3(9,10)4(11,12)13/h1H2
InChIKeyODYCMBZJUDRUBZ-UHFFFAOYSA-N
MW332.12 g/mol
LogP2.69
Rot. Bonds4

About 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 87182986) has the molecular formula C5H2F10O3S and a molecular weight of 332.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID87182986
Molecular FormulaC5H2F10O3S
Molecular Weight332.12 g/mol
Exact Mass331.96
IUPAC Name2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F10O3S/c6-2(7,8)1-18-19(16,17)5(14,15)3(9,10)4(11,12)13/h1H2
InChIKeyODYCMBZJUDRUBZ-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 52.69
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

2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 98463141
2,2,3,3-tetrafluoropropyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23505222
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)propyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87128204
[2,2,3,3,4,4,5,5-octafluoro-5-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]pentyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 54269299
2,2-difluoroethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 56776505
[2,2-difluoro-2-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)ethyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 150573058
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
2,2,2-trifluoroethyl trifluoromethyl sulfate
CID 21270370
[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139975074
ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87639671

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 87182986) is 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is O=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is ODYCMBZJUDRUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F10O3S/c6-2(7,8)1-18-19(16,17)5(14,15)3(9,10)4(11,12)13/h1H2.
What are the key properties of 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 332.12 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 87182986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).