[4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid

C14H14F5NO4S — CID 67054697

IUPAC[4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(F)(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H14F5NO4S/c15-9-5-8(14(17,18)19)6-11(7-9)25(23,24)13(16)3-1-10(2-4-13)20-12(21)22/h5-7,10,20H,1-4H2,(H,21,22)
InChIKeyLWOXYGKFKQGAGM-UHFFFAOYSA-N
MW387.33 g/mol
LogP3.49
Rot. Bonds3

About [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid

[4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid (PubChem CID 67054697) has the molecular formula C14H14F5NO4S and a molecular weight of 387.33 g/mol. Its IUPAC name is [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
PubChem CID67054697
Molecular FormulaC14H14F5NO4S
Molecular Weight387.33 g/mol
Exact Mass387.06
IUPAC Name[4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(F)(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H14F5NO4S/c15-9-5-8(14(17,18)19)6-11(7-9)25(23,24)13(16)3-1-10(2-4-13)20-12(21)22/h5-7,10,20H,1-4H2,(H,21,22)
InChIKeyLWOXYGKFKQGAGM-UHFFFAOYSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The IUPAC name of [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid (CID 67054697) is [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid.
What is the SMILES notation for [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The canonical SMILES for [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid is O=C(O)NC1CCC(F)(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The InChIKey is LWOXYGKFKQGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO4S/c15-9-5-8(14(17,18)19)6-11(7-9)25(23,24)13(16)3-1-10(2-4-13)20-12(21)22/h5-7,10,20H,1-4H2,(H,21,22).
What are the key properties of [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
[4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid has a molecular weight of 387.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid is sourced from PubChem (CID 67054697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).