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

C32H32O11S2 — CID 23538146

IUPAC[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOCC(=O)c1ccc(-c2cc(OC)c(-c3ccc(OCc4ccccc4)c(OS(C)(=O)=O)c3)c(OS(C)(=O)=O)c2OC)cc1
InChIInChI=1S/C32H32O11S2/c1-38-20-26(33)23-13-11-22(12-14-23)25-18-29(39-2)30(32(31(25)40-3)43-45(5,36)37)24-15-16-27(28(17-24)42-44(4,34)35)41-19-21-9-7-6-8-10-21/h6-18H,19-20H2,1-5H3
InChIKeyWRKPWHGVYICCFW-UHFFFAOYSA-N
MW656.73 g/mol
LogP5.12
Rot. Bonds14

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

[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (PubChem CID 23538146) has the molecular formula C32H32O11S2 and a molecular weight of 656.73 g/mol. Its IUPAC name is [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
PubChem CID23538146
Molecular FormulaC32H32O11S2
Molecular Weight656.73 g/mol
Exact Mass656.14
IUPAC Name[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
SMILESCOCC(=O)c1ccc(-c2cc(OC)c(-c3ccc(OCc4ccccc4)c(OS(C)(=O)=O)c3)c(OS(C)(=O)=O)c2OC)cc1
InChIInChI=1S/C32H32O11S2/c1-38-20-26(33)23-13-11-22(12-14-23)25-18-29(39-2)30(32(31(25)40-3)43-45(5,36)37)24-15-16-27(28(17-24)42-44(4,34)35)41-19-21-9-7-6-8-10-21/h6-18H,19-20H2,1-5H3
InChIKeyWRKPWHGVYICCFW-UHFFFAOYSA-N
XLogP5.12
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143
[5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 20585522
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
CID 23538765
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
methyl 2-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]benzoate
CID 23539338
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[4-[2,5-dimethoxy-3-(methoxymethoxy)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)-3-propoxyphenyl]phenyl] methanesulfonate;[4-[3-hydroxy-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-(methoxymethoxy)phenyl]-2-phenylmethoxyphenol;5-[4-(4-hydroxyphenyl)-3,6-dimethoxy-2-propoxyphenyl]-2-phenylmethoxyphenol;[4-[4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxy-3-(methoxymethoxy)phenyl]phenyl] methanesulfonate
CID 162002661

Frequently Asked Questions

What is the IUPAC name of [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The IUPAC name of [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (CID 23538146) is [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is COCC(=O)c1ccc(-c2cc(OC)c(-c3ccc(OCc4ccccc4)c(OS(C)(=O)=O)c3)c(OS(C)(=O)=O)c2OC)cc1.
What is the InChIKey of [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
The InChIKey is WRKPWHGVYICCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O11S2/c1-38-20-26(33)23-13-11-22(12-14-23)25-18-29(39-2)30(32(31(25)40-3)43-45(5,36)37)24-15-16-27(28(17-24)42-44(4,34)35)41-19-21-9-7-6-8-10-21/h6-18H,19-20H2,1-5H3.
What are the key properties of [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?
[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate has a molecular weight of 656.73 g/mol, XLogP of 5.12, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 23538146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).