2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid

C12H14F6O7S — CID 59445698

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O7S/c13-11(14,15)10(12(16,17)18,5-26(22,23)24)25-9(21)7-4-2-1-3-6(7)8(19)20/h6-7H,1-5H2,(H,19,20)(H,22,23,24)
InChIKeyIKRSSBQTTDQXCE-UHFFFAOYSA-N
MW416.29 g/mol
LogP2.17
Rot. Bonds5

About 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid

2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 59445698) has the molecular formula C12H14F6O7S and a molecular weight of 416.29 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID59445698
Molecular FormulaC12H14F6O7S
Molecular Weight416.29 g/mol
Exact Mass416.04
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O7S/c13-11(14,15)10(12(16,17)18,5-26(22,23)24)25-9(21)7-4-2-1-3-6(7)8(19)20/h6-7H,1-5H2,(H,19,20)(H,22,23,24)
InChIKeyIKRSSBQTTDQXCE-UHFFFAOYSA-N
XLogP2.17
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384358
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549856
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445699
2-(2-fluoro-3-sulfopropoxy)carbonylcyclohexane-1-carboxylic acid
CID 122692807
3,3,3-trifluoro-2-[5-(oxiran-2-ylmethoxy)bicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167078212
2-[3-(1-adamantyloxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384490
3,3,3-trifluoro-2-[5-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126555086
2-(2,3,3-trimethylbutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262826
2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
2-(1,1,1,3-tetrafluoropropan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 71012816

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid (CID 59445698) is 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is IKRSSBQTTDQXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O7S/c13-11(14,15)10(12(16,17)18,5-26(22,23)24)25-9(21)7-4-2-1-3-6(7)8(19)20/h6-7H,1-5H2,(H,19,20)(H,22,23,24).
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid?
2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 416.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexafluoro-2-(sulfomethyl)propan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59445698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).