[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate

C31H31NO10S2 — CID 23539359

IUPAC[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(NC(C)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C31H31NO10S2/c1-20(33)32-30-29(23-13-16-26(27(17-23)42-44(5,36)37)40-19-21-9-7-6-8-10-21)28(38-2)18-25(31(30)39-3)22-11-14-24(15-12-22)41-43(4,34)35/h6-18H,19H2,1-5H3,(H,32,33)
InChIKeyRRYOYQUYHGGHSP-UHFFFAOYSA-N
MW641.72 g/mol
LogP5.25
Rot. Bonds12

About [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate

[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate (PubChem CID 23539359) has the molecular formula C31H31NO10S2 and a molecular weight of 641.72 g/mol. Its IUPAC name is [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
PubChem CID23539359
Molecular FormulaC31H31NO10S2
Molecular Weight641.72 g/mol
Exact Mass641.14
IUPAC Name[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(NC(C)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C31H31NO10S2/c1-20(33)32-30-29(23-13-16-26(27(17-23)42-44(5,36)37)40-19-21-9-7-6-8-10-21)28(38-2)18-25(31(30)39-3)22-11-14-24(15-12-22)41-43(4,34)35/h6-18H,19H2,1-5H3,(H,32,33)
InChIKeyRRYOYQUYHGGHSP-UHFFFAOYSA-N
XLogP5.25
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[5-[3,6-dimethoxy-4-[4-(2-methoxyacetyl)phenyl]-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538146
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[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
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538110
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
[2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-propan-2-ylphenyl)phenyl] methanesulfonate
CID 23538765

Frequently Asked Questions

What is the IUPAC name of [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate (CID 23539359) is [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(NC(C)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
The InChIKey is RRYOYQUYHGGHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO10S2/c1-20(33)32-30-29(23-13-16-26(27(17-23)42-44(5,36)37)40-19-21-9-7-6-8-10-21)28(38-2)18-25(31(30)39-3)22-11-14-24(15-12-22)41-43(4,34)35/h6-18H,19H2,1-5H3,(H,32,33).
What are the key properties of [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate?
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate has a molecular weight of 641.72 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23539359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).