[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate

C30H30O10S2 — CID 23539004

About [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate

[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (PubChem CID 23539004) has the molecular formula C30H30O10S2 and a molecular weight of 614.69 g/mol. Its IUPAC name is [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

• Compound Name: [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
• PubChem CID: 23539004
• Molecular Formula: C30H30O10S2
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.13
• IUPAC Name: [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
• SMILES: COc1cc(-c2ccc(CO)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
• InChI: InChI=1S/C30H30O10S2/c1-36-27-17-24(22-12-10-20(18-31)11-13-22)29(37-2)30(40-42(4,34)35)28(27)23-14-15-25(26(16-23)39-41(3,32)33)38-19-21-8-6-5-7-9-21/h5-17,31H,18-19H2,1-4H3
• InChIKey: SZNNBJDPNGLLNJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

The IUPAC name of [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (CID 23539004) is [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.

What is the SMILES notation for [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

The canonical SMILES for [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(CO)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.

What is the InChIKey of [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

The InChIKey is SZNNBJDPNGLLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O10S2/c1-36-27-17-24(22-12-10-20(18-31)11-13-22)29(37-2)30(40-42(4,34)35)28(27)23-14-15-25(26(16-23)39-41(3,32)33)38-19-21-8-6-5-7-9-21/h5-17,31H,18-19H2,1-4H3.

What are the key properties of [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate has a molecular weight of 614.69 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 23539004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).