1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid

C12H12ClF2NO4S — CID 146132353

IUPAC1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F
InChIInChI=1S/C12H12ClF2NO4S/c13-8-2-1-3-9(6-8)21(19,20)16-5-4-10(11(17)18)12(14,15)7-16/h1-3,6,10H,4-5,7H2,(H,17,18)
InChIKeyLHFCUWQATUTHEU-UHFFFAOYSA-N
MW339.75 g/mol
LogP2.07
Rot. Bonds3

About 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid

1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid (PubChem CID 146132353) has the molecular formula C12H12ClF2NO4S and a molecular weight of 339.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
PubChem CID146132353
Molecular FormulaC12H12ClF2NO4S
Molecular Weight339.75 g/mol
Exact Mass339.01
IUPAC Name1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F
InChIInChI=1S/C12H12ClF2NO4S/c13-8-2-1-3-9(6-8)21(19,20)16-5-4-10(11(17)18)12(14,15)7-16/h1-3,6,10H,4-5,7H2,(H,17,18)
InChIKeyLHFCUWQATUTHEU-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid (CID 146132353) is 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
The InChIKey is LHFCUWQATUTHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO4S/c13-8-2-1-3-9(6-8)21(19,20)16-5-4-10(11(17)18)12(14,15)7-16/h1-3,6,10H,4-5,7H2,(H,17,18).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid?
1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid has a molecular weight of 339.75 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 146132353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).