2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid

C49H38O21S6 — CID 58013336

About 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid

2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid (PubChem CID 58013336) has the molecular formula C49H38O21S6 and a molecular weight of 1155.22 g/mol. Its IUPAC name is 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
• PubChem CID: 58013336
• Molecular Formula: C49H38O21S6
• Molecular Weight: 1155.22 g/mol
• Exact Mass: 1154.02
• IUPAC Name: 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
• SMILES: COc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(Oc6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)c(SOOO)c6)cc5S(=O)(=O)O)cc4)cc3)ccc2c1
• InChI: InChI=1S/C49H38O21S6/c1-30-3-14-41(27-46(30)71-69-67-50)74(54,55)42-19-22-45(49(28-42)76(59,60)61)66-43-20-12-37(25-47(43)72-70-68-51)65-38-13-21-44(48(26-38)75(56,57)58)63-29-31-4-15-39(16-5-31)73(52,53)40-17-10-34(11-18-40)64-36-9-7-32-23-35(62-2)8-6-33(32)24-36/h3-28,50-51H,29H2,1-2H3,(H,56,57,58)(H,59,60,61)
• InChIKey: ZDRBBEAVSFMERR-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 300.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.22
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

The IUPAC name of 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid (CID 58013336) is 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid is COc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(Oc6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)c(SOOO)c6)cc5S(=O)(=O)O)cc4)cc3)ccc2c1.

What is the InChIKey of 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

The InChIKey is ZDRBBEAVSFMERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38O21S6/c1-30-3-14-41(27-46(30)71-69-67-50)74(54,55)42-19-22-45(49(28-42)76(59,60)61)66-43-20-12-37(25-47(43)72-70-68-51)65-38-13-21-44(48(26-38)75(56,57)58)63-29-31-4-15-39(16-5-31)73(52,53)40-17-10-34(11-18-40)64-36-9-7-32-23-35(62-2)8-6-33(32)24-36/h3-28,50-51H,29H2,1-2H3,(H,56,57,58)(H,59,60,61).

What are the key properties of 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid has a molecular weight of 1155.22 g/mol, XLogP of 11.13, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(6-methoxynaphthalen-2-yl)oxyphenyl]sulfonylphenyl]methoxy]-5-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-sulfophenoxy]-3-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 58013336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).