2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

C32H34O11S3 — CID 144898568

About 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (PubChem CID 144898568) has the molecular formula C32H34O11S3 and a molecular weight of 690.81 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 144898568
• Molecular Formula: C32H34O11S3
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.13
• IUPAC Name: 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
• SMILES: CC(C)(C)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C32H34O11S3/c1-31(2,3)27-17-15-25(19-29(27)45(35,36)37)44(33,34)26-16-18-28(30(20-26)46(38,39)40)42-23-9-7-21(8-10-23)41-22-11-13-24(14-12-22)43-32(4,5)6/h7-20H,1-6H3,(H,35,36,37)(H,38,39,40)
• InChIKey: PQSBHOKRIYKCHK-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 170.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (CID 144898568) is 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is CC(C)(C)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

The InChIKey is PQSBHOKRIYKCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O11S3/c1-31(2,3)27-17-15-25(19-29(27)45(35,36)37)44(33,34)26-16-18-28(30(20-26)46(38,39)40)42-23-9-7-21(8-10-23)41-22-11-13-24(14-12-22)43-32(4,5)6/h7-20H,1-6H3,(H,35,36,37)(H,38,39,40).

What are the key properties of 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid has a molecular weight of 690.81 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 144898568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).