dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate

C39H46K2O23S4 — CID 159803454

About dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate

dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate (PubChem CID 159803454) has the molecular formula C39H46K2O23S4 and a molecular weight of 1089.24 g/mol. Its IUPAC name is dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate
• PubChem CID: 159803454
• Molecular Formula: C39H46K2O23S4
• Molecular Weight: 1089.24 g/mol
• Exact Mass: 1088.06
• IUPAC Name: dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate
• SMILES: COC(=O)c1sc(C(=O)OC)c(O)c1O.COC(=O)c1sc(C(=O)OC)c2c1OCCOCCO2.Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C18H22O7S2.C12H14O7S.C8H8O6S.CH2O3.2K.H/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;1-15-11(13)9-7-8(10(20-9)12(14)16-2)19-6-4-17-3-5-18-7;1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2;2-1-4-3;;;/h3-10H,11-14H2,1-2H3;3-6H2,1-2H3;9-10H,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: VZWRJJRFOAFTPD-UHFFFAOYSA-M
• XLogP: -3.17
• TPSA: 318.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.24
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate?

The IUPAC name of dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate (CID 159803454) is dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate.

What is the SMILES notation for dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate?

The canonical SMILES for dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate is COC(=O)c1sc(C(=O)OC)c(O)c1O.COC(=O)c1sc(C(=O)OC)c2c1OCCOCCO2.Cc1ccc(S(=O)(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate?

The InChIKey is VZWRJJRFOAFTPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O7S2.C12H14O7S.C8H8O6S.CH2O3.2K.H/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18;1-15-11(13)9-7-8(10(20-9)12(14)16-2)19-6-4-17-3-5-18-7;1-13-7(11)5-3(9)4(10)6(15-5)8(12)14-2;2-1-4-3;;;/h3-10H,11-14H2,1-2H3;3-6H2,1-2H3;9-10H,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate?

dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate has a molecular weight of 1089.24 g/mol, XLogP of -3.17, 15 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;dimethyl 3,4-dihydroxythiophene-2,5-dicarboxylate;dimethyl 2,3,5,6-tetrahydrothieno[3,4-b][1,4,7]trioxonine-8,10-dicarboxylate;hydride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate;oxido formate is sourced from PubChem (CID 159803454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).