[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate

C28H32O12S3 — CID 23538260

IUPAC[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C28H32O12S3/c1-18(2)14-15-37-23-13-10-20(16-24(23)39-42(6,31)32)22-17-25(35-3)26(28(27(22)36-4)40-43(7,33)34)19-8-11-21(12-9-19)38-41(5,29)30/h8-14,16-17H,15H2,1-7H3
InChIKeyZVPHBDAOZJVOHJ-UHFFFAOYSA-N
MW656.75 g/mol
LogP4.40
Rot. Bonds13

About [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate

[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538260) has the molecular formula C28H32O12S3 and a molecular weight of 656.75 g/mol. Its IUPAC name is [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
PubChem CID23538260
Molecular FormulaC28H32O12S3
Molecular Weight656.75 g/mol
Exact Mass656.11
IUPAC Name[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C28H32O12S3/c1-18(2)14-15-37-23-13-10-20(16-24(23)39-42(6,31)32)22-17-25(35-3)26(28(27(22)36-4)40-43(7,33)34)19-8-11-21(12-9-19)38-41(5,29)30/h8-14,16-17H,15H2,1-7H3
InChIKeyZVPHBDAOZJVOHJ-UHFFFAOYSA-N
XLogP4.40
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
[2-[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methoxyphenyl)phenyl] methanesulfonate
CID 21049212
2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
CID 23538680
[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
CID 23538913
[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 21049216
[4-[4-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538512
ethyl 3-[2,5-dimethoxy-6-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-(4-methylsulfonyloxyphenyl)phenyl]propanoate
CID 23539272
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
[4-[4-[4-(2-hydrazinyl-2-oxoethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538494
[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538359

Frequently Asked Questions

What is the IUPAC name of [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538260) is [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is ZVPHBDAOZJVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O12S3/c1-18(2)14-15-37-23-13-10-20(16-24(23)39-42(6,31)32)22-17-25(35-3)26(28(27(22)36-4)40-43(7,33)34)19-8-11-21(12-9-19)38-41(5,29)30/h8-14,16-17H,15H2,1-7H3.
What are the key properties of [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 656.75 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).