1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid

C17H21F3O4S — CID 67054699

IUPAC1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid
SMILESCCCC1(C(=O)O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3O4S/c1-2-8-16(15(21)22)9-6-13(7-10-16)25(23,24)14-5-3-4-12(11-14)17(18,19)20/h3-5,11,13H,2,6-10H2,1H3,(H,21,22)
InChIKeyAPSSVTNBCCZWCW-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.29
Rot. Bonds5

About 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid

1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid (PubChem CID 67054699) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid
PubChem CID67054699
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid
SMILESCCCC1(C(=O)O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3O4S/c1-2-8-16(15(21)22)9-6-13(7-10-16)25(23,24)14-5-3-4-12(11-14)17(18,19)20/h3-5,11,13H,2,6-10H2,1H3,(H,21,22)
InChIKeyAPSSVTNBCCZWCW-UHFFFAOYSA-N
XLogP4.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid (CID 67054699) is 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid is CCCC1(C(=O)O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is APSSVTNBCCZWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4S/c1-2-8-16(15(21)22)9-6-13(7-10-16)25(23,24)14-5-3-4-12(11-14)17(18,19)20/h3-5,11,13H,2,6-10H2,1H3,(H,21,22).
What are the key properties of 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67054699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).