3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid

C17H24F6O7S — CID 134379926

IUPAC3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCCC(C)(OC(=O)C1CCC(C(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H24F6O7S/c1-4-14(2,16(18,19)20)29-12(24)10-5-7-11(8-6-10)13(25)30-15(3,17(21,22)23)9-31(26,27)28/h10-11H,4-9H2,1-3H3,(H,26,27,28)
InChIKeyVXQWNZWHFKMEGS-UHFFFAOYSA-N
MW486.43 g/mol
LogP3.82
Rot. Bonds7

About 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid (PubChem CID 134379926) has the molecular formula C17H24F6O7S and a molecular weight of 486.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid
PubChem CID134379926
Molecular FormulaC17H24F6O7S
Molecular Weight486.43 g/mol
Exact Mass486.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid
SMILESCCC(C)(OC(=O)C1CCC(C(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H24F6O7S/c1-4-14(2,16(18,19)20)29-12(24)10-5-7-11(8-6-10)13(25)30-15(3,17(21,22)23)9-31(26,27)28/h10-11H,4-9H2,1-3H3,(H,26,27,28)
InChIKeyVXQWNZWHFKMEGS-UHFFFAOYSA-N
XLogP3.82
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 157090699
3,3,3-trifluoro-2-methyl-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165080654
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549856
tert-butyl cyclopropanecarboxylate
CID 157212632
3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
CID 158236420
2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895701
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192374
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192365

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid (CID 134379926) is 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid is CCC(C)(OC(=O)C1CCC(C(=O)OC(C)(CS(=O)(=O)O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid?
The InChIKey is VXQWNZWHFKMEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O7S/c1-4-14(2,16(18,19)20)29-12(24)10-5-7-11(8-6-10)13(25)30-15(3,17(21,22)23)9-31(26,27)28/h10-11H,4-9H2,1-3H3,(H,26,27,28).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid has a molecular weight of 486.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[4-(1,1,1-trifluoro-2-methylbutan-2-yl)oxycarbonylcyclohexanecarbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134379926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).