5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid

C14H19NO4S — CID 59793636

IUPAC5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
SMILESCCCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-2-9-20(18,19)11-5-6-13(12(10-11)14(16)17)15-7-3-4-8-15/h5-6,10H,2-4,7-9H2,1H3,(H,16,17)
InChIKeyQGUJGPUDPFYHJF-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.17
Rot. Bonds5

About 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid

5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 59793636) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
PubChem CID59793636
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
SMILESCCCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-2-9-20(18,19)11-5-6-13(12(10-11)14(16)17)15-7-3-4-8-15/h5-6,10H,2-4,7-9H2,1H3,(H,16,17)
InChIKeyQGUJGPUDPFYHJF-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid (CID 59793636) is 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid is CCCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is QGUJGPUDPFYHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-9-20(18,19)11-5-6-13(12(10-11)14(16)17)15-7-3-4-8-15/h5-6,10H,2-4,7-9H2,1H3,(H,16,17).
What are the key properties of 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 59793636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).