4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

C9H14F3NO4S — CID 79526008

IUPAC4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)18(16,17)13-5-6-1-3-7(4-2-6)8(14)15/h6-7,13H,1-5H2,(H,14,15)
InChIKeyRNDYGTPZVVCWLZ-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.32
Rot. Bonds4

About 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526008) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79526008
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)18(16,17)13-5-6-1-3-7(4-2-6)8(14)15/h6-7,13H,1-5H2,(H,14,15)
InChIKeyRNDYGTPZVVCWLZ-UHFFFAOYSA-N
XLogP1.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (CID 79526008) is 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RNDYGTPZVVCWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)18(16,17)13-5-6-1-3-7(4-2-6)8(14)15/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(trifluoromethylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).