3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid

C10H15F3O5S — CID 122695531

IUPAC3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C10H15F3O5S/c11-8(10(12,13)19(15,16)17)6-18-9(14)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,15,16,17)
InChIKeyWLIGUKMIJBKVMQ-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.93
Rot. Bonds5

About 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid

3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 122695531) has the molecular formula C10H15F3O5S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID122695531
Molecular FormulaC10H15F3O5S
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Name3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
SMILESO=C(OCC(F)C(F)(F)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C10H15F3O5S/c11-8(10(12,13)19(15,16)17)6-18-9(14)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,15,16,17)
InChIKeyWLIGUKMIJBKVMQ-UHFFFAOYSA-N
XLogP1.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422401
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 88903471
1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate
CID 58422421
1,1,2-trifluoro-3-(5-oxo-4-oxatricyclo[4.3.1.03,10]decane-7-carbonyl)oxypropane-1-sulfonic acid
CID 88903461
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422508

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid (CID 122695531) is 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid is O=C(OCC(F)C(F)(F)S(=O)(=O)O)C1CCCCC1.
What is the InChIKey of 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
The InChIKey is WLIGUKMIJBKVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5S/c11-8(10(12,13)19(15,16)17)6-18-9(14)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,15,16,17).
What are the key properties of 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid?
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 304.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 122695531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).