methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

C41H40O20S6 — CID 91285882

About methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (PubChem CID 91285882) has the molecular formula C41H40O20S6 and a molecular weight of 1045.15 g/mol. Its IUPAC name is methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 91285882
• Molecular Formula: C41H40O20S6
• Molecular Weight: 1045.15 g/mol
• Exact Mass: 1044.04
• IUPAC Name: methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C39H32O14S4.2CH4O3S/c1-26-3-16-33(17-4-26)55(41,42)34-19-14-29(15-20-34)49-25-27-5-18-35(23-38(27)54-53-52-40)56(43,44)36-21-22-37(39(24-36)57(45,46)47)51-32-12-10-31(11-13-32)50-30-8-6-28(48-2)7-9-30;2*1-5(2,3)4/h3-24,40H,25H2,1-2H3,(H,45,46,47);2*1H3,(H,2,3,4)
• InChIKey: RFHKKPKIYZBVIX-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 307.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.15
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (CID 91285882) is methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is COc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The InChIKey is RFHKKPKIYZBVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O14S4.2CH4O3S/c1-26-3-16-33(17-4-26)55(41,42)34-19-14-29(15-20-34)49-25-27-5-18-35(23-38(27)54-53-52-40)56(43,44)36-21-22-37(39(24-36)57(45,46)47)51-32-12-10-31(11-13-32)50-30-8-6-28(48-2)7-9-30;2*1-5(2,3)4/h3-24,40H,25H2,1-2H3,(H,45,46,47);2*1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1045.15 g/mol, XLogP of 7.52, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 91285882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).