3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate

C11H15F3NO6S- — CID 58422400

IUPAC3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=CN(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C11H16F3NO6S/c12-9(11(13,14)22(18,19)20)6-21-10(17)15(7-16)8-4-2-1-3-5-8/h7-9H,1-6H2,(H,18,19,20)/p-1
InChIKeyJCBPUWSBENESRQ-UHFFFAOYSA-M
MW346.30 g/mol
LogP1.39
Rot. Bonds6

About 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate

3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 58422400) has the molecular formula C11H15F3NO6S- and a molecular weight of 346.30 g/mol. Its IUPAC name is 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
PubChem CID58422400
Molecular FormulaC11H15F3NO6S-
Molecular Weight346.30 g/mol
Exact Mass346.06
IUPAC Name3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=CN(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C11H16F3NO6S/c12-9(11(13,14)22(18,19)20)6-21-10(17)15(7-16)8-4-2-1-3-5-8/h7-9H,1-6H2,(H,18,19,20)/p-1
InChIKeyJCBPUWSBENESRQ-UHFFFAOYSA-M
XLogP1.39
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422401
3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate
CID 58422467
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate
CID 58422421
3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate
CID 58422428
3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 88903471
4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
CID 164728418
3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate
CID 58100531
1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
CID 118861925
tert-butyl N-cyclohexyl-N-[(E)-3-oxoprop-1-enyl]carbamate
CID 141158780
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 160759853
2-(2-methylprop-2-enoyloxy)ethyl thiolan-1-ium-1-carboxylate;1,1,2-trifluorobutane-1-sulfonate
CID 21072200

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The IUPAC name of 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate (CID 58422400) is 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The canonical SMILES for 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate is O=CN(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
The InChIKey is JCBPUWSBENESRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F3NO6S/c12-9(11(13,14)22(18,19)20)6-21-10(17)15(7-16)8-4-2-1-3-5-8/h7-9H,1-6H2,(H,18,19,20)/p-1.
What are the key properties of 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 346.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 58422400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).