[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate

C18H22O8S — CID 24820748

IUPAC[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
SMILESCOc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)O
InChIInChI=1S/C18H22O8S/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h7-11H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyZHANEIZMEWGSBF-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.69
Rot. Bonds9

About [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate

[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate (PubChem CID 24820748) has the molecular formula C18H22O8S and a molecular weight of 398.43 g/mol. Its IUPAC name is [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
PubChem CID24820748
Molecular FormulaC18H22O8S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Name[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
SMILESCOc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)O
InChIInChI=1S/C18H22O8S/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h7-11H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyZHANEIZMEWGSBF-UHFFFAOYSA-N
XLogP2.69
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate?
The IUPAC name of [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate (CID 24820748) is [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate?
The canonical SMILES for [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate is COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)O.
What is the InChIKey of [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate?
The InChIKey is ZHANEIZMEWGSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8S/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h7-11H,5-6H2,1-4H3,(H,19,20,21).
What are the key properties of [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate?
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate has a molecular weight of 398.43 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 24820748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).