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

C11H16F3NO6S — CID 58422401

IUPAC3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
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)
InChIKeyJCBPUWSBENESRQ-UHFFFAOYSA-N
MW347.31 g/mol
LogP1.73
Rot. Bonds6

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

3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (PubChem CID 58422401) has the molecular formula C11H16F3NO6S and a molecular weight of 347.31 g/mol. Its IUPAC name is 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
PubChem CID58422401
Molecular FormulaC11H16F3NO6S
Molecular Weight347.31 g/mol
Exact Mass347.07
IUPAC Name3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
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)
InChIKeyJCBPUWSBENESRQ-UHFFFAOYSA-N
XLogP1.73
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The IUPAC name of 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid (CID 58422401) is 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is JCBPUWSBENESRQ-UHFFFAOYSA-N. 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).
What are the key properties of 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid?
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid has a molecular weight of 347.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 58422401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).