4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid

C11H12ClNO4S — CID 1070198

IUPAC4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C11H12ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyVKDGPXAVGXQODU-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.82
Rot. Bonds3

About 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid

4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 1070198) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID1070198
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C11H12ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyVKDGPXAVGXQODU-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid (CID 1070198) is 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is VKDGPXAVGXQODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 289.74 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 1070198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).