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

C24H32O5S — CID 118712548

IUPAC[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate
SMILESCOc1cc(/C=C/c2ccc(CCC(OS(C)(=O)=O)C(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C24H32O5S/c1-24(2,3)23(29-30(6,25)26)14-13-19-9-7-18(8-10-19)11-12-20-15-21(27-4)17-22(16-20)28-5/h7-12,15-17,23H,13-14H2,1-6H3/b12-11+
InChIKeyZSIANVFNRRYAFE-VAWYXSNFSA-N
MW432.58 g/mol
LogP5.20
Rot. Bonds9

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

[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate (PubChem CID 118712548) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate
PubChem CID118712548
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate
SMILESCOc1cc(/C=C/c2ccc(CCC(OS(C)(=O)=O)C(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C24H32O5S/c1-24(2,3)23(29-30(6,25)26)14-13-19-9-7-18(8-10-19)11-12-20-15-21(27-4)17-22(16-20)28-5/h7-12,15-17,23H,13-14H2,1-6H3/b12-11+
InChIKeyZSIANVFNRRYAFE-VAWYXSNFSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.20
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] methanesulfonate?
The IUPAC name of [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate (CID 118712548) is [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate.
What is the SMILES notation for [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate?
The canonical SMILES for [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate is COc1cc(/C=C/c2ccc(CCC(OS(C)(=O)=O)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] methanesulfonate?
The InChIKey is ZSIANVFNRRYAFE-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H32O5S/c1-24(2,3)23(29-30(6,25)26)14-13-19-9-7-18(8-10-19)11-12-20-15-21(27-4)17-22(16-20)28-5/h7-12,15-17,23H,13-14H2,1-6H3/b12-11+.
What are the key properties of [1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate?
[1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-yl] methanesulfonate has a molecular weight of 432.58 g/mol, XLogP of 5.20, 9 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] methanesulfonate is sourced from PubChem (CID 118712548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).