5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid

C36H40O9S2 — CID 88960489

About 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid

5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid (PubChem CID 88960489) has the molecular formula C36H40O9S2 and a molecular weight of 680.84 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 88960489
• Molecular Formula: C36H40O9S2
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.21
• IUPAC Name: 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid
• SMILES: CCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(C(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C36H40O9S2/c1-8-35(4,5)45-29-17-13-27(14-18-29)36(6,7)26-11-15-28(16-12-26)44-31-20-10-25(22-33(31)47(41,42)43)34(37)24-9-19-30(23(2)3)32(21-24)46(38,39)40/h9-23H,8H2,1-7H3,(H,38,39,40)(H,41,42,43)
• InChIKey: YRRJYHQNUPRQIR-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid (CID 88960489) is 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid is CCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(C(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is YRRJYHQNUPRQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O9S2/c1-8-35(4,5)45-29-17-13-27(14-18-29)36(6,7)26-11-15-28(16-12-26)44-31-20-10-25(22-33(31)47(41,42)43)34(37)24-9-19-30(23(2)3)32(21-24)46(38,39)40/h9-23H,8H2,1-7H3,(H,38,39,40)(H,41,42,43).

What are the key properties of 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid?

5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 680.84 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 88960489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).