4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate

C11H14F3O5S- — CID 164728418

IUPAC4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC=CCC1
InChIInChI=1S/C11H15F3O5S/c12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H,16,17,18)/p-1
InChIKeyXXNRSCRQFPLDQV-UHFFFAOYSA-M
MW315.29 g/mol
LogP1.75
Rot. Bonds6

About 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate

4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate (PubChem CID 164728418) has the molecular formula C11H14F3O5S- and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
PubChem CID164728418
Molecular FormulaC11H14F3O5S-
Molecular Weight315.29 g/mol
Exact Mass315.05
IUPAC Name4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC=CCC1
InChIInChI=1S/C11H15F3O5S/c12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H,16,17,18)/p-1
InChIKeyXXNRSCRQFPLDQV-UHFFFAOYSA-M
XLogP1.75
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
1,1,2-trifluoro-4-(6-iodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonate
CID 172504805
2-[bis(3-methylbutyl)amino]ethyl cyclohex-3-ene-1-carboxylate
CID 71370879
1,1,2-trifluoro-4-methoxybutane-1-sulfonate
CID 58100672
2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate
CID 163876546
1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate
CID 58422421
[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55524534
4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 158907215
1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate
CID 164728345
1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 172505281
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 160759853

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate (CID 164728418) is 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate is O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC=CCC1.
What is the InChIKey of 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is XXNRSCRQFPLDQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15F3O5S/c12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8/h1-2,8-9H,3-7H2,(H,16,17,18)/p-1.
What are the key properties of 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate?
4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 315.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 164728418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).