[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid

C12H12F3NO4S — CID 67054762

IUPAC[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-2-1-3-9(4-7)21(19,20)10-5-8(6-10)16-11(17)18/h1-4,8,10,16H,5-6H2,(H,17,18)
InChIKeyJVJNIPHEZWYBTJ-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.28
Rot. Bonds3

About [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid

[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid (PubChem CID 67054762) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid
PubChem CID67054762
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-2-1-3-9(4-7)21(19,20)10-5-8(6-10)16-11(17)18/h1-4,8,10,16H,5-6H2,(H,17,18)
InChIKeyJVJNIPHEZWYBTJ-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid (CID 67054762) is [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid is O=C(O)NC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid?
The InChIKey is JVJNIPHEZWYBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)7-2-1-3-9(4-7)21(19,20)10-5-8(6-10)16-11(17)18/h1-4,8,10,16H,5-6H2,(H,17,18).
What are the key properties of [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid?
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid has a molecular weight of 323.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid is sourced from PubChem (CID 67054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).