1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid

C13H16FNO4S — CID 43242399

IUPAC1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO4S/c14-12-3-1-10(2-4-12)9-20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-9H2,(H,16,17)
InChIKeyHFOIOMSKHOFDDL-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.45
Rot. Bonds4

About 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid

1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid (PubChem CID 43242399) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid
PubChem CID43242399
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO4S/c14-12-3-1-10(2-4-12)9-20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-9H2,(H,16,17)
InChIKeyHFOIOMSKHOFDDL-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid (CID 43242399) is 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid?
The InChIKey is HFOIOMSKHOFDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-12-3-1-10(2-4-12)9-20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-9H2,(H,16,17).
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid?
1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43242399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).