5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid

C52H48O13S3 — CID 89031191

About 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid

5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid (PubChem CID 89031191) has the molecular formula C52H48O13S3 and a molecular weight of 977.14 g/mol. Its IUPAC name is 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid
• PubChem CID: 89031191
• Molecular Formula: C52H48O13S3
• Molecular Weight: 977.14 g/mol
• Exact Mass: 976.23
• IUPAC Name: 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid
• SMILES: CCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(OC(C)(C)C)cc7)cc6)cc5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C52H48O13S3/c1-7-52(5,6)38-14-26-44(27-15-38)66(54,55)45-28-24-42(25-29-45)64-47-31-13-37(33-49(47)68(59,60)61)36-12-30-46(48(32-36)67(56,57)58)63-41-18-10-35(11-19-41)50(53)34-8-16-39(17-9-34)62-40-20-22-43(23-21-40)65-51(2,3)4/h8-33H,7H2,1-6H3,(H,56,57,58)(H,59,60,61)
• InChIKey: QTWUSLLFEKHORQ-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 196.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.14
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	2
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 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid?

The IUPAC name of 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid (CID 89031191) is 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid is CCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(OC(C)(C)C)cc7)cc6)cc5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid?

The InChIKey is QTWUSLLFEKHORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48O13S3/c1-7-52(5,6)38-14-26-44(27-15-38)66(54,55)45-28-24-42(25-29-45)64-47-31-13-37(33-49(47)68(59,60)61)36-12-30-46(48(32-36)67(56,57)58)63-41-18-10-35(11-19-41)50(53)34-8-16-39(17-9-34)62-40-20-22-43(23-21-40)65-51(2,3)4/h8-33H,7H2,1-6H3,(H,56,57,58)(H,59,60,61).

What are the key properties of 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid?

5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid has a molecular weight of 977.14 g/mol, XLogP of 12.15, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-3-sulfophenyl]-2-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]benzoyl]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 89031191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).