2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid

C34H38O16S5 — CID 89042654

About 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid

2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid (PubChem CID 89042654) has the molecular formula C34H38O16S5 and a molecular weight of 863.00 g/mol. Its IUPAC name is 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid
• PubChem CID: 89042654
• Molecular Formula: C34H38O16S5
• Molecular Weight: 863.00 g/mol
• Exact Mass: 862.08
• IUPAC Name: 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid
• SMILES: CC(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
• InChI: InChI=1S/C34H38O16S5/c1-20(2)49-26-13-8-21(16-30(26)53(40,41)42)34(6,7)22-9-14-27(31(17-22)54(43,44)45)50-28-15-11-24(19-32(28)55(46,47)48)51(35,36)23-10-12-25(33(3,4)5)29(18-23)52(37,38)39/h8-20H,1-7H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
• InChIKey: JMBOQTWOACGSQA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 270.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.00
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid?

The IUPAC name of 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid (CID 89042654) is 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid.

What is the SMILES notation for 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid?

The canonical SMILES for 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid is CC(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.

What is the InChIKey of 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid?

The InChIKey is JMBOQTWOACGSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O16S5/c1-20(2)49-26-13-8-21(16-30(26)53(40,41)42)34(6,7)22-9-14-27(31(17-22)54(43,44)45)50-28-15-11-24(19-32(28)55(46,47)48)51(35,36)23-10-12-25(33(3,4)5)29(18-23)52(37,38)39/h8-20H,1-7H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48).

What are the key properties of 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid?

2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid has a molecular weight of 863.00 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-tert-butyl-3-sulfophenyl)sulfonyl-2-sulfophenoxy]-5-[2-(4-propan-2-yloxy-3-sulfophenyl)propan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 89042654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).