disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate

C29H26Na2O10S3 — CID 59584081

About disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate

disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate (PubChem CID 59584081) has the molecular formula C29H26Na2O10S3 and a molecular weight of 676.70 g/mol. Its IUPAC name is disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
• PubChem CID: 59584081
• Molecular Formula: C29H26Na2O10S3
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.05
• IUPAC Name: disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
• SMILES: COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(SOO[O-])c4)cc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C29H28O10S3.2Na/c1-19-5-14-24(17-27(19)40-39-38-30)41(31,32)25-15-16-26(28(18-25)42(33,34)35)37-23-12-8-21(9-13-23)29(2,3)20-6-10-22(36-4)11-7-20;;/h5-18,30H,1-4H3,(H,33,34,35);;/q;2*+1/p-2
• InChIKey: LYZKVRAFBYMIRN-UHFFFAOYSA-L
• XLogP: -0.90
• TPSA: 151.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.70
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?

The IUPAC name of disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate (CID 59584081) is disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate.

What is the SMILES notation for disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?

The canonical SMILES for disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate is COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(SOO[O-])c4)cc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?

The InChIKey is LYZKVRAFBYMIRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H28O10S3.2Na/c1-19-5-14-24(17-27(19)40-39-38-30)41(31,32)25-15-16-26(28(18-25)42(33,34)35)37-23-12-8-21(9-13-23)29(2,3)20-6-10-22(36-4)11-7-20;;/h5-18,30H,1-4H3,(H,33,34,35);;/q;2*+1/p-2.

What are the key properties of disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?

disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate has a molecular weight of 676.70 g/mol, XLogP of -0.90, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-(4-methyl-3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate is sourced from PubChem (CID 59584081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).