3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride

C55H53Cl3N2O16S2 — CID 167612139

About 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride

3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride (PubChem CID 167612139) has the molecular formula C55H53Cl3N2O16S2 and a molecular weight of 1168.52 g/mol. Its IUPAC name is 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride.

Molecular Properties

• Compound Name: 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride
• PubChem CID: 167612139
• Molecular Formula: C55H53Cl3N2O16S2
• Molecular Weight: 1168.52 g/mol
• Exact Mass: 1166.19
• IUPAC Name: 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride
• SMILES: C.COc1ccc(S(=O)(=O)Cl)cc1OC.COc1ccc(S(=O)(=O)Oc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1OC.COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-]
• InChI: InChI=1S/C27H24NO8S.C19H15NO4.C8H9ClO4S.CH4.2ClH/c1-31-22-7-5-18(12-24(22)33-3)37(29,30)36-27-20-14-28-9-8-17-11-25-26(35-15-34-25)13-19(17)21(28)10-16(20)4-6-23(27)32-2;1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2;;;/h4-7,10-14H,8-9,15H2,1-3H3;2-3,6-9H,4-5,10H2,1H3;3-5H,1-2H3;1H4;2*1H/q+1;;;;;/p-1
• InChIKey: QEUBCZBCBDZVIZ-UHFFFAOYSA-M
• XLogP: 2.94
• TPSA: 197.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride?

The IUPAC name of 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride (CID 167612139) is 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride.

What is the SMILES notation for 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride?

The canonical SMILES for 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride is C.COc1ccc(S(=O)(=O)Cl)cc1OC.COc1ccc(S(=O)(=O)Oc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1OC.COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-].[Cl-].

What is the InChIKey of 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride?

The InChIKey is QEUBCZBCBDZVIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24NO8S.C19H15NO4.C8H9ClO4S.CH4.2ClH/c1-31-22-7-5-18(12-24(22)33-3)37(29,30)36-27-20-14-28-9-8-17-11-25-26(35-15-34-25)13-19(17)21(28)10-16(20)4-6-23(27)32-2;1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;1-12-7-4-3-6(14(9,10)11)5-8(7)13-2;;;/h4-7,10-14H,8-9,15H2,1-3H3;2-3,6-9H,4-5,10H2,1H3;3-5H,1-2H3;1H4;2*1H/q+1;;;;;/p-1.

What are the key properties of 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride?

3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride has a molecular weight of 1168.52 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxybenzenesulfonyl chloride;methane;17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol;(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl) 3,4-dimethoxybenzenesulfonate;dichloride is sourced from PubChem (CID 167612139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).