3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid

C70H122O8S — CID 88604998

About 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid

3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid (PubChem CID 88604998) has the molecular formula C70H122O8S and a molecular weight of 1123.80 g/mol. Its IUPAC name is 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid.

Molecular Properties

• Compound Name: 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
• PubChem CID: 88604998
• Molecular Formula: C70H122O8S
• Molecular Weight: 1123.80 g/mol
• Exact Mass: 1122.89
• IUPAC Name: 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H122O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-61-63(69(73)74)57-59-65(71)67(61)79(77,78)68-62(64(70(75)76)58-60-66(68)72)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57-60,71-72H,3-56H2,1-2H3,(H,73,74)(H,75,76)
• InChIKey: RTOYMPJRTQICIC-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.80
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid?

The IUPAC name of 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid (CID 88604998) is 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid.

What is the SMILES notation for 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid?

The canonical SMILES for 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(O)c1S(=O)(=O)c1c(O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid?

The InChIKey is RTOYMPJRTQICIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H122O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-61-63(69(73)74)57-59-65(71)67(61)79(77,78)68-62(64(70(75)76)58-60-66(68)72)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57-60,71-72H,3-56H2,1-2H3,(H,73,74)(H,75,76).

What are the key properties of 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid?

3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid has a molecular weight of 1123.80 g/mol, XLogP of 22.74, 58 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid is sourced from PubChem (CID 88604998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).