[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate

C28H32O7S2 — CID 23538266

IUPAC[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCC(C)=CCCOc1ccc(-c2cc(C)c(-c3ccc(OS(C)(=O)=O)cc3)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C28H32O7S2/c1-19(2)8-7-15-33-27-14-11-23(18-28(27)35-37(6,31)32)26-17-20(3)25(16-21(26)4)22-9-12-24(13-10-22)34-36(5,29)30/h8-14,16-18H,7,15H2,1-6H3
InChIKeyKHXVXJLAQVALNZ-UHFFFAOYSA-N
MW544.69 g/mol
LogP6.05
Rot. Bonds10

About [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate

[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538266) has the molecular formula C28H32O7S2 and a molecular weight of 544.69 g/mol. Its IUPAC name is [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538266
Molecular FormulaC28H32O7S2
Molecular Weight544.69 g/mol
Exact Mass544.16
IUPAC Name[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCC(C)=CCCOc1ccc(-c2cc(C)c(-c3ccc(OS(C)(=O)=O)cc3)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C28H32O7S2/c1-19(2)8-7-15-33-27-14-11-23(18-28(27)35-37(6,31)32)26-17-20(3)25(16-21(26)4)22-9-12-24(13-10-22)34-36(5,29)30/h8-14,16-18H,7,15H2,1-6H3
InChIKeyKHXVXJLAQVALNZ-UHFFFAOYSA-N
XLogP6.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 20585506
[4-[4-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538359
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
[4-[3-(hydroxymethyl)-2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538701
[4-[2,5-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-propoxyphenyl]phenyl] methanesulfonate
CID 23538208
[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 59031506
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538195
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 23538285
[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 58863984
5-[2,5-diethyl-4-(4-hydroxyphenyl)phenyl]-2-(3-methylbut-2-enoxy)phenol;[4-[2,5-diethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;[2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenyl] methanesulfonate;4-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]phenol;5-[4-(3-methoxy-4-phenylmethoxyphenyl)-2,5-dimethylphenyl]-2-phenylmethoxyphenol
CID 158374523
[5-[4-(4-cyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 89362140

Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (CID 23538266) is [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is CC(C)=CCCOc1ccc(-c2cc(C)c(-c3ccc(OS(C)(=O)=O)cc3)cc2C)cc1OS(C)(=O)=O.
What is the InChIKey of [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is KHXVXJLAQVALNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7S2/c1-19(2)8-7-15-33-27-14-11-23(18-28(27)35-37(6,31)32)26-17-20(3)25(16-21(26)4)22-9-12-24(13-10-22)34-36(5,29)30/h8-14,16-18H,7,15H2,1-6H3.
What are the key properties of [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 544.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).