4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol

C16H16O5S — CID 90675394

IUPAC4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H16O5S/c1-21-14-5-2-13(3-6-14)11-22(19,20)9-8-12-4-7-15(17)16(18)10-12/h2-10,17-18H,11H2,1H3/b9-8+
InChIKeyMHJXZBKJBVGXFH-CMDGGOBGSA-N
MW320.37 g/mol
LogP2.69
Rot. Bonds5

About 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol

4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol (PubChem CID 90675394) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol
PubChem CID90675394
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H16O5S/c1-21-14-5-2-13(3-6-14)11-22(19,20)9-8-12-4-7-15(17)16(18)10-12/h2-10,17-18H,11H2,1H3/b9-8+
InChIKeyMHJXZBKJBVGXFH-CMDGGOBGSA-N
XLogP2.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol (CID 90675394) is 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol is COc1ccc(CS(=O)(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol?
The InChIKey is MHJXZBKJBVGXFH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16O5S/c1-21-14-5-2-13(3-6-14)11-22(19,20)9-8-12-4-7-15(17)16(18)10-12/h2-10,17-18H,11H2,1H3/b9-8+.
What are the key properties of 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol?
4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol has a molecular weight of 320.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 90675394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).