[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate

C30H36O5S — CID 118712549

IUPAC[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C/c2ccc(CCC(OS(=O)(=O)c3ccc(C)cc3)C(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C30H36O5S/c1-22-7-16-28(17-8-22)36(31,32)35-29(30(2,3)4)18-15-24-11-9-23(10-12-24)13-14-25-19-26(33-5)21-27(20-25)34-6/h7-14,16-17,19-21,29H,15,18H2,1-6H3/b14-13+
InChIKeyKZLMSTWEFNEKMF-BUHFOSPRSA-N
MW508.68 g/mol
LogP6.94
Rot. Bonds10

About [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate

[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate (PubChem CID 118712549) has the molecular formula C30H36O5S and a molecular weight of 508.68 g/mol. Its IUPAC name is [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate
PubChem CID118712549
Molecular FormulaC30H36O5S
Molecular Weight508.68 g/mol
Exact Mass508.23
IUPAC Name[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=C/c2ccc(CCC(OS(=O)(=O)c3ccc(C)cc3)C(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C30H36O5S/c1-22-7-16-28(17-8-22)36(31,32)35-29(30(2,3)4)18-15-24-11-9-23(10-12-24)13-14-25-19-26(33-5)21-27(20-25)34-6/h7-14,16-17,19-21,29H,15,18H2,1-6H3/b14-13+
InChIKeyKZLMSTWEFNEKMF-BUHFOSPRSA-N
XLogP6.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate (CID 118712549) is [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate is COc1cc(/C=C/c2ccc(CCC(OS(=O)(=O)c3ccc(C)cc3)C(C)(C)C)cc2)cc(OC)c1.
What is the InChIKey of [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is KZLMSTWEFNEKMF-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H36O5S/c1-22-7-16-28(17-8-22)36(31,32)35-29(30(2,3)4)18-15-24-11-9-23(10-12-24)13-14-25-19-26(33-5)21-27(20-25)34-6/h7-14,16-17,19-21,29H,15,18H2,1-6H3/b14-13+.
What are the key properties of [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate?
[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 508.68 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118712549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).