3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid

C8H13F2NO4S — CID 63043294

IUPAC3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c9-8(10)16(14,15)11-6-3-1-2-5(4-6)7(12)13/h5-6,8,11H,1-4H2,(H,12,13)
InChIKeyQJXDOLJUNHAXSG-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.77
Rot. Bonds4

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

3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 63043294) has the molecular formula C8H13F2NO4S and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID63043294
Molecular FormulaC8H13F2NO4S
Molecular Weight257.26 g/mol
Exact Mass257.05
IUPAC Name3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NS(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c9-8(10)16(14,15)11-6-3-1-2-5(4-6)7(12)13/h5-6,8,11H,1-4H2,(H,12,13)
InChIKeyQJXDOLJUNHAXSG-UHFFFAOYSA-N
XLogP0.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid (CID 63043294) is 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NS(=O)(=O)C(F)F)C1.
What is the InChIKey of 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is QJXDOLJUNHAXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4S/c9-8(10)16(14,15)11-6-3-1-2-5(4-6)7(12)13/h5-6,8,11H,1-4H2,(H,12,13).
What are the key properties of 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 257.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).