3-(1-propylsulfonylpiperidin-3-yl)benzoic acid

C15H21NO4S — CID 72936460

IUPAC3-(1-propylsulfonylpiperidin-3-yl)benzoic acid
SMILESCCCS(=O)(=O)N1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO4S/c1-2-9-21(19,20)16-8-4-7-14(11-16)12-5-3-6-13(10-12)15(17)18/h3,5-6,10,14H,2,4,7-9,11H2,1H3,(H,17,18)
InChIKeyBQMJJZYAUUHRJM-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.30
Rot. Bonds5

About 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid

3-(1-propylsulfonylpiperidin-3-yl)benzoic acid (PubChem CID 72936460) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-propylsulfonylpiperidin-3-yl)benzoic acid
PubChem CID72936460
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(1-propylsulfonylpiperidin-3-yl)benzoic acid
SMILESCCCS(=O)(=O)N1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO4S/c1-2-9-21(19,20)16-8-4-7-14(11-16)12-5-3-6-13(10-12)15(17)18/h3,5-6,10,14H,2,4,7-9,11H2,1H3,(H,17,18)
InChIKeyBQMJJZYAUUHRJM-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid?
The IUPAC name of 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid (CID 72936460) is 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid.
What is the SMILES notation for 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid?
The canonical SMILES for 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid is CCCS(=O)(=O)N1CCCC(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid?
The InChIKey is BQMJJZYAUUHRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-9-21(19,20)16-8-4-7-14(11-16)12-5-3-6-13(10-12)15(17)18/h3,5-6,10,14H,2,4,7-9,11H2,1H3,(H,17,18).
What are the key properties of 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid?
3-(1-propylsulfonylpiperidin-3-yl)benzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propylsulfonylpiperidin-3-yl)benzoic acid is sourced from PubChem (CID 72936460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).