4-pyrrolidin-1-ylsulfonylbenzoic acid

C11H13NO4S — CID 763651

IUPAC4-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
InChIKeyLTIXOYIZMIXNIK-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.17
Rot. Bonds3

About 4-pyrrolidin-1-ylsulfonylbenzoic acid

4-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 763651) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID763651
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
InChIKeyLTIXOYIZMIXNIK-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 4-pyrrolidin-1-ylsulfonylbenzoic acid (CID 763651) is 4-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is LTIXOYIZMIXNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)17(15,16)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14).
What are the key properties of 4-pyrrolidin-1-ylsulfonylbenzoic acid?
4-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 763651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).