2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid

C31H33NO11S3 — CID 123542595

About 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid

2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid (PubChem CID 123542595) has the molecular formula C31H33NO11S3 and a molecular weight of 691.80 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid
• PubChem CID: 123542595
• Molecular Formula: C31H33NO11S3
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.12
• IUPAC Name: 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid
• SMILES: CC(C)(N)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C31H33NO11S3/c1-30(2,3)20-6-16-26(28(18-20)45(35,36)37)44(33,34)27-17-15-25(19-29(27)46(38,39)40)42-23-9-7-21(8-10-23)41-22-11-13-24(14-12-22)43-31(4,5)32/h6-19H,32H2,1-5H3,(H,35,36,37)(H,38,39,40)
• InChIKey: OBRRJYJJDWPHEX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 196.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?

The IUPAC name of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid (CID 123542595) is 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid is CC(C)(N)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?

The InChIKey is OBRRJYJJDWPHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO11S3/c1-30(2,3)20-6-16-26(28(18-20)45(35,36)37)44(33,34)27-17-15-25(19-29(27)46(38,39)40)42-23-9-7-21(8-10-23)41-22-11-13-24(14-12-22)43-31(4,5)32/h6-19H,32H2,1-5H3,(H,35,36,37)(H,38,39,40).

What are the key properties of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?

2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid has a molecular weight of 691.80 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid is sourced from PubChem (CID 123542595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).