[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate

C30H30O9S2 — CID 23538110

IUPAC[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccc(C)cc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H30O9S2/c1-20-6-8-21(9-7-20)19-37-26-15-12-23(16-27(26)39-41(5,33)34)30-28(35-2)17-24(18-29(30)36-3)22-10-13-25(14-11-22)38-40(4,31)32/h6-18H,19H2,1-5H3
InChIKeyZMHGCXQARMYAAL-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.60
Rot. Bonds11

About [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate

[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538110) has the molecular formula C30H30O9S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538110
Molecular FormulaC30H30O9S2
Molecular Weight598.70 g/mol
Exact Mass598.13
IUPAC Name[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccc(C)cc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H30O9S2/c1-20-6-8-21(9-7-20)19-37-26-15-12-23(16-27(26)39-41(5,33)34)30-28(35-2)17-24(18-29(30)36-3)22-10-13-25(14-11-22)38-40(4,31)32/h6-18H,19H2,1-5H3
InChIKeyZMHGCXQARMYAAL-UHFFFAOYSA-N
XLogP5.60
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538195
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538334
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004
[4-[3-amino-4-(3-hydroxy-4-phenylmethoxyphenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23539095
[5-[4-(3-amino-4-methylphenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539143
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
CID 21049301
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831
[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (CID 23538110) is [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccc(C)cc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is ZMHGCXQARMYAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9S2/c1-20-6-8-21(9-7-20)19-37-26-15-12-23(16-27(26)39-41(5,33)34)30-28(35-2)17-24(18-29(30)36-3)22-10-13-25(14-11-22)38-40(4,31)32/h6-18H,19H2,1-5H3.
What are the key properties of [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 598.70 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).