ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone

C32H40O13S3 — CID 90873259

About ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone

ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 90873259) has the molecular formula C32H40O13S3 and a molecular weight of 728.86 g/mol. Its IUPAC name is ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
• PubChem CID: 90873259
• Molecular Formula: C32H40O13S3
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.16
• IUPAC Name: ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
• SMILES: CC.COc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C27H22O4.C2H6.3CH4O3S/c1-19-3-5-20(6-4-19)27(28)21-7-9-23(10-8-21)30-25-15-17-26(18-16-25)31-24-13-11-22(29-2)12-14-24;1-2;3*1-5(2,3)4/h3-18H,1-2H3;1-2H3;3*1H3,(H,2,3,4)
• InChIKey: XMRXJCHWLSLHEY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 207.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
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 ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone?

The IUPAC name of ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone (CID 90873259) is ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone.

What is the SMILES notation for ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone?

The canonical SMILES for ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone is CC.COc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone?

The InChIKey is XMRXJCHWLSLHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4.C2H6.3CH4O3S/c1-19-3-5-20(6-4-19)27(28)21-7-9-23(10-8-21)30-25-15-17-26(18-16-25)31-24-13-11-22(29-2)12-14-24;1-2;3*1-5(2,3)4/h3-18H,1-2H3;1-2H3;3*1H3,(H,2,3,4).

What are the key properties of ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone?

ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 728.86 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 90873259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).