1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid

C12H13ClFNO3S — CID 69368327

IUPAC1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H13ClFNO3S/c13-10-6-9(3-4-11(10)14)19(18)15-5-1-2-8(7-15)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17)
InChIKeyPAKQKEIRQYQMJW-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.30
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid

1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid (PubChem CID 69368327) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid
PubChem CID69368327
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H13ClFNO3S/c13-10-6-9(3-4-11(10)14)19(18)15-5-1-2-8(7-15)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17)
InChIKeyPAKQKEIRQYQMJW-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid (CID 69368327) is 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid?
The InChIKey is PAKQKEIRQYQMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c13-10-6-9(3-4-11(10)14)19(18)15-5-1-2-8(7-15)12(16)17/h3-4,6,8H,1-2,5,7H2,(H,16,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid?
1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid has a molecular weight of 305.76 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfinylpiperidine-3-carboxylic acid is sourced from PubChem (CID 69368327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).