3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid

C8H12F3NO4S — CID 63041872

IUPAC3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-6-3-1-2-5(4-6)7(13)14/h5-6,12H,1-4H2,(H,13,14)
InChIKeyBDMICKRRXGBXQZ-UHFFFAOYSA-N
MW275.25 g/mol
LogP1.07
Rot. Bonds3

About 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid

3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 63041872) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID63041872
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-6-3-1-2-5(4-6)7(13)14/h5-6,12H,1-4H2,(H,13,14)
InChIKeyBDMICKRRXGBXQZ-UHFFFAOYSA-N
XLogP1.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid (CID 63041872) is 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BDMICKRRXGBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-6-3-1-2-5(4-6)7(13)14/h5-6,12H,1-4H2,(H,13,14).
What are the key properties of 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63041872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).