4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol

C15H14O4S — CID 90675391

IUPAC4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)Cc1ccccc1
InChIInChI=1S/C15H14O4S/c16-14-7-6-12(10-15(14)17)8-9-20(18,19)11-13-4-2-1-3-5-13/h1-10,16-17H,11H2/b9-8+
InChIKeyACKIBSNQJXTTPE-CMDGGOBGSA-N
MW290.34 g/mol
LogP2.68
Rot. Bonds4

About 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol

4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol (PubChem CID 90675391) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol
PubChem CID90675391
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)Cc1ccccc1
InChIInChI=1S/C15H14O4S/c16-14-7-6-12(10-15(14)17)8-9-20(18,19)11-13-4-2-1-3-5-13/h1-10,16-17H,11H2/b9-8+
InChIKeyACKIBSNQJXTTPE-CMDGGOBGSA-N
XLogP2.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol (CID 90675391) is 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol is O=S(=O)(/C=C/c1ccc(O)c(O)c1)Cc1ccccc1.
What is the InChIKey of 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol?
The InChIKey is ACKIBSNQJXTTPE-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H14O4S/c16-14-7-6-12(10-15(14)17)8-9-20(18,19)11-13-4-2-1-3-5-13/h1-10,16-17H,11H2/b9-8+.
What are the key properties of 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol?
4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol has a molecular weight of 290.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-benzylsulfonylethenyl]benzene-1,2-diol is sourced from PubChem (CID 90675391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).