trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid

C8H12F3NO4S — CID 66577159

IUPACtrans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-6-4-2-1-3-5(6)7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyBNUVNVCYIGZSPI-WDSKDSINSA-N
MW275.25 g/mol
LogP1.07
Rot. Bonds3

About trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid (PubChem CID 66577159) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
PubChem CID66577159
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Nametrans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-6-4-2-1-3-5(6)7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyBNUVNVCYIGZSPI-WDSKDSINSA-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 trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid (CID 66577159) is trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BNUVNVCYIGZSPI-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)17(15,16)12-6-4-2-1-3-5(6)7(13)14/h5-6,12H,1-4H2,(H,13,14)/t5-,6-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-(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 trans-(1S,2S)-2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66577159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).