2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C11H18F3NO4S — CID 79792580

IUPAC2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)CC1CCCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-10(9(16)17,11(12,13)14)15-20(18,19)7-8-5-3-2-4-6-8/h8,15H,2-7H2,1H3,(H,16,17)
InChIKeyQXRQGVUJFWMROP-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.89
Rot. Bonds5

About 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792580) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792580
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)CC1CCCCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-10(9(16)17,11(12,13)14)15-20(18,19)7-8-5-3-2-4-6-8/h8,15H,2-7H2,1H3,(H,16,17)
InChIKeyQXRQGVUJFWMROP-UHFFFAOYSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792580) is 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NS(=O)(=O)CC1CCCCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QXRQGVUJFWMROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-10(9(16)17,11(12,13)14)15-20(18,19)7-8-5-3-2-4-6-8/h8,15H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 317.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).