5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid

C10H12ClNO3S — CID 168515842

IUPAC5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C10H12ClNO3S/c11-8-3-4-9(12-5-1-2-6-12)10(7-8)16(13,14)15/h3-4,7H,1-2,5-6H2,(H,13,14,15)
InChIKeyBTXXGORFZITONU-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.19
Rot. Bonds2

About 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid

5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid (PubChem CID 168515842) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid
PubChem CID168515842
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C10H12ClNO3S/c11-8-3-4-9(12-5-1-2-6-12)10(7-8)16(13,14)15/h3-4,7H,1-2,5-6H2,(H,13,14,15)
InChIKeyBTXXGORFZITONU-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid (CID 168515842) is 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid is O=S(=O)(O)c1cc(Cl)ccc1N1CCCC1.
What is the InChIKey of 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid?
The InChIKey is BTXXGORFZITONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c11-8-3-4-9(12-5-1-2-6-12)10(7-8)16(13,14)15/h3-4,7H,1-2,5-6H2,(H,13,14,15).
What are the key properties of 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid?
5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid has a molecular weight of 261.73 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid is sourced from PubChem (CID 168515842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).