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

C42H40O19S5 — CID 90704916

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

methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (PubChem CID 90704916) has the molecular formula C42H40O19S5 and a molecular weight of 1009.10 g/mol. Its IUPAC name is methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 90704916
• Molecular Formula: C42H40O19S5
• Molecular Weight: 1009.10 g/mol
• Exact Mass: 1008.08
• IUPAC Name: methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(C(=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/C40H32O13S3.2CH4O3S/c1-26-3-5-27(6-4-26)40(41)28-7-10-31(11-8-28)49-25-29-9-20-35(23-38(29)54-53-52-42)55(43,44)36-21-22-37(39(24-36)56(45,46)47)51-34-18-16-33(17-19-34)50-32-14-12-30(48-2)13-15-32;2*1-5(2,3)4/h3-24,42H,25H2,1-2H3,(H,45,46,47);2*1H3,(H,2,3,4)
• InChIKey: CBRCLASCYRNSRC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 289.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.10
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (CID 90704916) is methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

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

The canonical SMILES for methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is COc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(C(=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-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The InChIKey is CBRCLASCYRNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O13S3.2CH4O3S/c1-26-3-5-27(6-4-26)40(41)28-7-10-31(11-8-28)49-25-29-9-20-35(23-38(29)54-53-52-42)55(43,44)36-21-22-37(39(24-36)56(45,46)47)51-34-18-16-33(17-19-34)50-32-14-12-30(48-2)13-15-32;2*1-5(2,3)4/h3-24,42H,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-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1009.10 g/mol, XLogP of 7.91, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylbenzoyl)phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 90704916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).