[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid

C14H16F3NO4S — CID 67054755

IUPAC[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)9-2-1-3-12(8-9)23(21,22)11-6-4-10(5-7-11)18-13(19)20/h1-3,8,10-11,18H,4-7H2,(H,19,20)
InChIKeyJXVMMCVGMRKTIL-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.06
Rot. Bonds3

About [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid

[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid (PubChem CID 67054755) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
PubChem CID67054755
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)9-2-1-3-12(8-9)23(21,22)11-6-4-10(5-7-11)18-13(19)20/h1-3,8,10-11,18H,4-7H2,(H,19,20)
InChIKeyJXVMMCVGMRKTIL-UHFFFAOYSA-N
XLogP3.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid (CID 67054755) is [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The canonical SMILES for [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid is O=C(O)NC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The InChIKey is JXVMMCVGMRKTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)9-2-1-3-12(8-9)23(21,22)11-6-4-10(5-7-11)18-13(19)20/h1-3,8,10-11,18H,4-7H2,(H,19,20).
What are the key properties of [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid has a molecular weight of 351.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid is sourced from PubChem (CID 67054755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).