3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate

C7H7F6O5S- — CID 140850758

IUPAC3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O5S/c1-2-4(14)18-5(6(8,9)10,7(11,12)13)3-19(15,16)17/h2-3H2,1H3,(H,15,16,17)/p-1
InChIKeyPYBMSEQCCGZGLV-UHFFFAOYSA-M
MW317.18 g/mol
LogP1.35
Rot. Bonds4

About 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140850758) has the molecular formula C7H7F6O5S- and a molecular weight of 317.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140850758
Molecular FormulaC7H7F6O5S-
Molecular Weight317.18 g/mol
Exact Mass316.99
IUPAC Name3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O5S/c1-2-4(14)18-5(6(8,9)10,7(11,12)13)3-19(15,16)17/h2-3H2,1H3,(H,15,16,17)/p-1
InChIKeyPYBMSEQCCGZGLV-UHFFFAOYSA-M
XLogP1.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140854748
2-decanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854784
4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
CID 164746941
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854803
1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
CID 139293528
2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770677
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,4-triiodobenzoyl)oxypropane-1-sulfonate
CID 170530977

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140850758) is 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate is CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is PYBMSEQCCGZGLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8F6O5S/c1-2-4(14)18-5(6(8,9)10,7(11,12)13)3-19(15,16)17/h2-3H2,1H3,(H,15,16,17)/p-1.
What are the key properties of 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 317.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140850758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).