[5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate

C30H29FO9S2 — CID 23538137

IUPAC[5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate
SMILESCOc1cc(-c2cccc(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(C)cc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H29FO9S2/c1-19-9-11-20(12-10-19)18-38-25-14-13-22(16-26(25)39-41(4,32)33)28-27(36-2)17-24(21-7-6-8-23(31)15-21)29(37-3)30(28)40-42(5,34)35/h6-17H,18H2,1-5H3
InChIKeyWLMUOHPVBKRZAU-UHFFFAOYSA-N
MW616.69 g/mol
LogP5.74
Rot. Bonds11

About [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate

[5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate (PubChem CID 23538137) has the molecular formula C30H29FO9S2 and a molecular weight of 616.69 g/mol. Its IUPAC name is [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate
PubChem CID23538137
Molecular FormulaC30H29FO9S2
Molecular Weight616.69 g/mol
Exact Mass616.12
IUPAC Name[5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate
SMILESCOc1cc(-c2cccc(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(C)cc2)c(OS(C)(=O)=O)c1
InChIInChI=1S/C30H29FO9S2/c1-19-9-11-20(12-10-19)18-38-25-14-13-22(16-26(25)39-41(4,32)33)28-27(36-2)17-24(21-7-6-8-23(31)15-21)29(37-3)30(28)40-42(5,34)35/h6-17H,18H2,1-5H3
InChIKeyWLMUOHPVBKRZAU-UHFFFAOYSA-N
XLogP5.74
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]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 [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate?
The IUPAC name of [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate (CID 23538137) is [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate?
The canonical SMILES for [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate is COc1cc(-c2cccc(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(C)cc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate?
The InChIKey is WLMUOHPVBKRZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO9S2/c1-19-9-11-20(12-10-19)18-38-25-14-13-22(16-26(25)39-41(4,32)33)28-27(36-2)17-24(21-7-6-8-23(31)15-21)29(37-3)30(28)40-42(5,34)35/h6-17H,18H2,1-5H3.
What are the key properties of [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate?
[5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate has a molecular weight of 616.69 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-[(4-methylphenyl)methoxy]phenyl] methanesulfonate is sourced from PubChem (CID 23538137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).