3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid

C10H15F3O6S — CID 134383366

IUPAC3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC(O)CC1
InChIInChI=1S/C10H15F3O6S/c11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6/h6-8,14H,1-5H2,(H,16,17,18)
InChIKeyLPRYMUOKJVKPME-UHFFFAOYSA-N
MW320.29 g/mol
LogP0.90
Rot. Bonds4

About 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid (PubChem CID 134383366) has the molecular formula C10H15F3O6S and a molecular weight of 320.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
PubChem CID134383366
Molecular FormulaC10H15F3O6S
Molecular Weight320.29 g/mol
Exact Mass320.05
IUPAC Name3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC(O)CC1
InChIInChI=1S/C10H15F3O6S/c11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6/h6-8,14H,1-5H2,(H,16,17,18)
InChIKeyLPRYMUOKJVKPME-UHFFFAOYSA-N
XLogP0.90
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid (CID 134383366) is 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCC(O)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
The InChIKey is LPRYMUOKJVKPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O6S/c11-10(12,13)8(5-20(16,17)18)19-9(15)6-1-3-7(14)4-2-6/h6-8,14H,1-5H2,(H,16,17,18).
What are the key properties of 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid has a molecular weight of 320.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 134383366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).