[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C24H24Cl2O12S3 — CID 23538675

IUPAC[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OC(Cl)Cl)c(OS(C)(=O)=O)c1
InChIInChI=1S/C24H24Cl2O12S3/c1-33-20-13-17(14-6-9-16(10-7-14)36-39(3,27)28)22(34-2)23(38-41(5,31)32)21(20)15-8-11-18(35-24(25)26)19(12-15)37-40(4,29)30/h6-13,24H,1-5H3
InChIKeyIWKNSAURDLOFAV-UHFFFAOYSA-N
MW671.55 g/mol
LogP4.19
Rot. Bonds12

About [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538675) has the molecular formula C24H24Cl2O12S3 and a molecular weight of 671.55 g/mol. Its IUPAC name is [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID23538675
Molecular FormulaC24H24Cl2O12S3
Molecular Weight671.55 g/mol
Exact Mass669.98
IUPAC Name[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OC(Cl)Cl)c(OS(C)(=O)=O)c1
InChIInChI=1S/C24H24Cl2O12S3/c1-33-20-13-17(14-6-9-16(10-7-14)36-39(3,27)28)22(34-2)23(38-41(5,31)32)21(20)15-8-11-18(35-24(25)26)19(12-15)37-40(4,29)30/h6-13,24H,1-5H3
InChIKeyIWKNSAURDLOFAV-UHFFFAOYSA-N
XLogP4.19
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538675) is [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OC(Cl)Cl)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is IWKNSAURDLOFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2O12S3/c1-33-20-13-17(14-6-9-16(10-7-14)36-39(3,27)28)22(34-2)23(38-41(5,31)32)21(20)15-8-11-18(35-24(25)26)19(12-15)37-40(4,29)30/h6-13,24H,1-5H3.
What are the key properties of [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 671.55 g/mol, XLogP of 4.19, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(dichloromethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).