[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C32H34O9S2 — CID 23538334

IUPAC[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1cc(C)c(OCc2ccc(C)cc2)c(C)c1
InChIInChI=1S/C32H34O9S2/c1-20-8-10-23(11-9-20)19-39-30-21(2)16-25(17-22(30)3)29-28(37-4)18-27(31(38-5)32(29)41-43(7,35)36)24-12-14-26(15-13-24)40-42(6,33)34/h8-18H,19H2,1-7H3
InChIKeyYABUXVUYFUBXPN-UHFFFAOYSA-N
MW626.75 g/mol
LogP6.22
Rot. Bonds11

About [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538334) has the molecular formula C32H34O9S2 and a molecular weight of 626.75 g/mol. Its IUPAC name is [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID23538334
Molecular FormulaC32H34O9S2
Molecular Weight626.75 g/mol
Exact Mass626.16
IUPAC Name[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1cc(C)c(OCc2ccc(C)cc2)c(C)c1
InChIInChI=1S/C32H34O9S2/c1-20-8-10-23(11-9-20)19-39-30-21(2)16-25(17-22(30)3)29-28(37-4)18-27(31(38-5)32(29)41-43(7,35)36)24-12-14-26(15-13-24)40-42(6,33)34/h8-18H,19H2,1-7H3
InChIKeyYABUXVUYFUBXPN-UHFFFAOYSA-N
XLogP6.22
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538334) is [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1cc(C)c(OCc2ccc(C)cc2)c(C)c1.
What is the InChIKey of [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is YABUXVUYFUBXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O9S2/c1-20-8-10-23(11-9-20)19-39-30-21(2)16-25(17-22(30)3)29-28(37-4)18-27(31(38-5)32(29)41-43(7,35)36)24-12-14-26(15-13-24)40-42(6,33)34/h8-18H,19H2,1-7H3.
What are the key properties of [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 626.75 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).