methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene

C39H34O11S3 — CID 90873606

About methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene

methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene (PubChem CID 90873606) has the molecular formula C39H34O11S3 and a molecular weight of 774.89 g/mol. Its IUPAC name is methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

• Compound Name: methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
• PubChem CID: 90873606
• Molecular Formula: C39H34O11S3
• Molecular Weight: 774.89 g/mol
• Exact Mass: 774.13
• IUPAC Name: methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
• SMILES: COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C38H30O8S2.CH4O3S/c1-27-3-19-35(20-4-27)47(39,40)36-21-13-33(14-22-36)45-30-9-11-31(12-10-30)46-34-17-25-38(26-18-34)48(41,42)37-23-15-32(16-24-37)44-29-7-5-28(43-2)6-8-29;1-5(2,3)4/h3-26H,1-2H3;1H3,(H,2,3,4)
• InChIKey: NWIHGKBGYCJUCS-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.89
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene?

The IUPAC name of methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene (CID 90873606) is methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene.

What is the SMILES notation for methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene?

The canonical SMILES for methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene is COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(Oc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1.CS(=O)(=O)O.

What is the InChIKey of methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene?

The InChIKey is NWIHGKBGYCJUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O8S2.CH4O3S/c1-27-3-19-35(20-4-27)47(39,40)36-21-13-33(14-22-36)45-30-9-11-31(12-10-30)46-34-17-25-38(26-18-34)48(41,42)37-23-15-32(16-24-37)44-29-7-5-28(43-2)6-8-29;1-5(2,3)4/h3-26H,1-2H3;1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene?

methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene has a molecular weight of 774.89 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 90873606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).