[5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid

C31H32O7S2 — CID 118441082

About [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid

[5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid (PubChem CID 118441082) has the molecular formula C31H32O7S2 and a molecular weight of 580.72 g/mol. Its IUPAC name is [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid
• PubChem CID: 118441082
• Molecular Formula: C31H32O7S2
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.16
• IUPAC Name: [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid
• SMILES: COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)c(CS(=O)(=O)O)c4)cc3C)cc2)cc1
• InChI: InChI=1S/C31H32O7S2/c1-21-6-7-25(19-23(21)20-39(32,33)34)31(3,4)24-8-17-30(22(2)18-24)38-27-11-15-29(16-12-27)40(35,36)28-13-9-26(37-5)10-14-28/h6-19H,20H2,1-5H3,(H,32,33,34)
• InChIKey: FXEOZZQLXYPIMV-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid?

The IUPAC name of [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid (CID 118441082) is [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid.

What is the SMILES notation for [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid?

The canonical SMILES for [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid is COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(C)c(CS(=O)(=O)O)c4)cc3C)cc2)cc1.

What is the InChIKey of [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid?

The InChIKey is FXEOZZQLXYPIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O7S2/c1-21-6-7-25(19-23(21)20-39(32,33)34)31(3,4)24-8-17-30(22(2)18-24)38-27-11-15-29(16-12-27)40(35,36)28-13-9-26(37-5)10-14-28/h6-19H,20H2,1-5H3,(H,32,33,34).

What are the key properties of [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid?

[5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid has a molecular weight of 580.72 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylphenyl]propan-2-yl]-2-methylphenyl]methanesulfonic acid is sourced from PubChem (CID 118441082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).