benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine

C59H45Cl3N10O9S4 — CID 159404404

About benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine

benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine (PubChem CID 159404404) has the molecular formula C59H45Cl3N10O9S4 and a molecular weight of 1272.70 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

• Compound Name: benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine
• PubChem CID: 159404404
• Molecular Formula: C59H45Cl3N10O9S4
• Molecular Weight: 1272.70 g/mol
• Exact Mass: 1270.13
• IUPAC Name: benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine
• SMILES: Clc1nccc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)nccc21.O=S(=O)(c1ccccc1)n1ccc2c[n+]([O-])ccc21.O=S(=O)(c1ccccc1)n1ccc2cnccc21.c1cc2[nH]ccc2cn1
• InChI: InChI=1S/C13H9ClN2O2S.C13H10N2O3S.C13H10N2O2S.C7H5ClN2.C7H6N2.C6H5ClO2S/c14-13-11-7-9-16(12(11)6-8-15-13)19(17,18)10-4-2-1-3-5-10;16-14-8-7-13-11(10-14)6-9-15(13)19(17,18)12-4-2-1-3-5-12;16-18(17,12-4-2-1-3-5-12)15-9-7-11-10-14-8-6-13(11)15;8-7-5-1-3-9-6(5)2-4-10-7;1-4-9-7-2-3-8-5-6(1)7;7-10(8,9)6-4-2-1-3-5-6/h1-9H;1-10H;1-10H;1-4,9H;1-5,9H;1-5H
• InChIKey: DCFWAWBZEBTTQK-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 261.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.70
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine?

The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine (CID 159404404) is benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine.

What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine?

The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine is Clc1nccc2[nH]ccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Cl)nccc21.O=S(=O)(c1ccccc1)n1ccc2c[n+]([O-])ccc21.O=S(=O)(c1ccccc1)n1ccc2cnccc21.c1cc2[nH]ccc2cn1.

What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine?

The InChIKey is DCFWAWBZEBTTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S.C13H10N2O3S.C13H10N2O2S.C7H5ClN2.C7H6N2.C6H5ClO2S/c14-13-11-7-9-16(12(11)6-8-15-13)19(17,18)10-4-2-1-3-5-10;16-14-8-7-13-11(10-14)6-9-15(13)19(17,18)12-4-2-1-3-5-12;16-18(17,12-4-2-1-3-5-12)15-9-7-11-10-14-8-6-13(11)15;8-7-5-1-3-9-6(5)2-4-10-7;1-4-9-7-2-3-8-5-6(1)7;7-10(8,9)6-4-2-1-3-5-6/h1-9H;1-10H;1-10H;1-4,9H;1-5,9H;1-5H.

What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine?

benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine has a molecular weight of 1272.70 g/mol, XLogP of 12.10, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl chloride;1-(benzenesulfonyl)-4-chloropyrrolo[3,2-c]pyridine;1-(benzenesulfonyl)-5-oxidopyrrolo[3,2-c]pyridin-5-ium;1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine;4-chloro-1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 159404404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).