[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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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).