(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate

C140H129N3O37S9 — CID 158917629

About (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate (PubChem CID 158917629) has the molecular formula C140H129N3O37S9 and a molecular weight of 2734.16 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
• PubChem CID: 158917629
• Molecular Formula: C140H129N3O37S9
• Molecular Weight: 2734.16 g/mol
• Exact Mass: 2731.58
• IUPAC Name: (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
• SMILES: C.CC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4cccc(c34)C1=O)C(=O)C2.COc1ccc(C(O)(COS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(CO)cc2)cc1.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CSc1ccc(C(O)(COS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(CS)cc2)cc1.Cc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)OCC(O)(C(=O)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H24O7S.C24H24O5S3.C22H21NO6S.C22H20O5S.C21H18O4S.2C13H9NO5S.CH4/c1-17-3-13-22(14-4-17)32(28,29)31-16-24(27,20-9-11-21(30-2)12-10-20)23(26)19-7-5-18(15-25)6-8-19;1-17-3-13-22(14-4-17)32(27,28)29-16-24(26,20-9-11-21(31-2)12-10-20)23(25)19-7-5-18(15-30)6-8-19;1-21(2)14-9-10-22(21,17(24)11-14)12-30(27,28)29-23-19(25)15-7-3-5-13-6-4-8-16(18(13)15)20(23)26;1-17-12-14-20(15-13-17)28(25,26)27-16-22(24,19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18;1-16-12-14-19(15-13-16)26(23,24)25-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;2*1-20(17,18)19-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;/h3-14,25,27H,15-16H2,1-2H3;3-14,26,30H,15-16H2,1-2H3;3-8,14H,9-12H2,1-2H3;2-15,24H,16H2,1H3;2-15,21H,1H3;2*2-7H,1H3;1H4
• InChIKey: JHKVGLCHMHRLMN-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 591.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 39
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2734.16
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?

The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate (CID 158917629) is (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate.

What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?

The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate is C.CC1(C)C2CCC1(CS(=O)(=O)ON1C(=O)c3cccc4cccc(c34)C1=O)C(=O)C2.COc1ccc(C(O)(COS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(CO)cc2)cc1.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.CSc1ccc(C(O)(COS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(CS)cc2)cc1.Cc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)OCC(O)(C(=O)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?

The InChIKey is JHKVGLCHMHRLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7S.C24H24O5S3.C22H21NO6S.C22H20O5S.C21H18O4S.2C13H9NO5S.CH4/c1-17-3-13-22(14-4-17)32(28,29)31-16-24(27,20-9-11-21(30-2)12-10-20)23(26)19-7-5-18(15-25)6-8-19;1-17-3-13-22(14-4-17)32(27,28)29-16-24(26,20-9-11-21(31-2)12-10-20)23(25)19-7-5-18(15-30)6-8-19;1-21(2)14-9-10-22(21,17(24)11-14)12-30(27,28)29-23-19(25)15-7-3-5-13-6-4-8-16(18(13)15)20(23)26;1-17-12-14-20(15-13-17)28(25,26)27-16-22(24,19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18;1-16-12-14-19(15-13-16)26(23,24)25-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;2*1-20(17,18)19-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;/h3-14,25,27H,15-16H2,1-2H3;3-14,26,30H,15-16H2,1-2H3;3-8,14H,9-12H2,1-2H3;2-15,24H,16H2,1H3;2-15,21H,1H3;2*2-7H,1H3;1H4.

What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?

(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate has a molecular weight of 2734.16 g/mol, XLogP of 21.77, 39 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;bis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);[2-hydroxy-3-[4-(hydroxymethyl)phenyl]-2-(4-methoxyphenyl)-3-oxopropyl] 4-methylbenzenesulfonate;[2-hydroxy-2-(4-methylsulfanylphenyl)-3-oxo-3-[4-(sulfanylmethyl)phenyl]propyl] 4-methylbenzenesulfonate;(2-hydroxy-3-oxo-2,3-diphenylpropyl) 4-methylbenzenesulfonate;methane;(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 158917629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).