potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate

C51H39KO11S3 — CID 158047655

About potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate

potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate (PubChem CID 158047655) has the molecular formula C51H39KO11S3 and a molecular weight of 963.16 g/mol. Its IUPAC name is potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate.

Molecular Properties

• Compound Name: potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate
• PubChem CID: 158047655
• Molecular Formula: C51H39KO11S3
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.13
• IUPAC Name: potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate
• SMILES: COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)c(C)c8)cc7S(=O)(=O)[O-])cc6)cc5)cc4)cc3)cc2)cc1.[K+]
• InChI: InChI=1S/C51H40O11S3.K/c1-34-4-25-48(32-35(34)2)64(54,55)49-30-31-50(51(33-49)65(56,57)58)62-45-19-11-39(12-20-45)38-9-17-42(18-10-38)61-44-23-28-47(29-24-44)63(52,53)46-26-21-43(22-27-46)60-41-15-7-37(8-16-41)36-5-13-40(59-3)14-6-36;/h4-33H,1-3H3,(H,56,57,58);/q;+1/p-1
• InChIKey: SHSDOLNNVALJMV-UHFFFAOYSA-M
• XLogP: 8.60
• TPSA: 162.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate?

The IUPAC name of potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate (CID 158047655) is potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate.

What is the SMILES notation for potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate?

The canonical SMILES for potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)c(C)c8)cc7S(=O)(=O)[O-])cc6)cc5)cc4)cc3)cc2)cc1.[K+].

What is the InChIKey of potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate?

The InChIKey is SHSDOLNNVALJMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H40O11S3.K/c1-34-4-25-48(32-35(34)2)64(54,55)49-30-31-50(51(33-49)65(56,57)58)62-45-19-11-39(12-20-45)38-9-17-42(18-10-38)61-44-23-28-47(29-24-44)63(52,53)46-26-21-43(22-27-46)60-41-15-7-37(8-16-41)36-5-13-40(59-3)14-6-36;/h4-33H,1-3H3,(H,56,57,58);/q;+1/p-1.

What are the key properties of potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate?

potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate has a molecular weight of 963.16 g/mol, XLogP of 8.60, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 5-(3,4-dimethylphenyl)sulfonyl-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonate is sourced from PubChem (CID 158047655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).