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

C15H14O3S — CID 90675395

IUPAC4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol
SMILESO=S(/C=C/c1ccc(O)c(O)c1)Cc1ccccc1
InChIInChI=1S/C15H14O3S/c16-14-7-6-12(10-15(14)17)8-9-19(18)11-13-4-2-1-3-5-13/h1-10,16-17H,11H2/b9-8+
InChIKeyOMRSMXKKEUZTSL-CMDGGOBGSA-N
MW274.34 g/mol
LogP3.02
Rot. Bonds4

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

4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol (PubChem CID 90675395) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol
PubChem CID90675395
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol
SMILESO=S(/C=C/c1ccc(O)c(O)c1)Cc1ccccc1
InChIInChI=1S/C15H14O3S/c16-14-7-6-12(10-15(14)17)8-9-19(18)11-13-4-2-1-3-5-13/h1-10,16-17H,11H2/b9-8+
InChIKeyOMRSMXKKEUZTSL-CMDGGOBGSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzylsulfinylethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol (CID 90675395) is 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol is O=S(/C=C/c1ccc(O)c(O)c1)Cc1ccccc1.
What is the InChIKey of 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol?
The InChIKey is OMRSMXKKEUZTSL-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H14O3S/c16-14-7-6-12(10-15(14)17)8-9-19(18)11-13-4-2-1-3-5-13/h1-10,16-17H,11H2/b9-8+.
What are the key properties of 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol?
4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol has a molecular weight of 274.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-benzylsulfinylethenyl]benzene-1,2-diol is sourced from PubChem (CID 90675395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).