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

C16H16O4S — CID 90675392

IUPAC4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CCc1ccccc1
InChIInChI=1S/C16H16O4S/c17-15-7-6-14(12-16(15)18)9-11-21(19,20)10-8-13-4-2-1-3-5-13/h1-7,9,11-12,17-18H,8,10H2/b11-9+
InChIKeyFDORRDQRBHRNIT-PKNBQFBNSA-N
MW304.37 g/mol
LogP2.73
Rot. Bonds5

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

4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol (PubChem CID 90675392) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol
PubChem CID90675392
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CCc1ccccc1
InChIInChI=1S/C16H16O4S/c17-15-7-6-14(12-16(15)18)9-11-21(19,20)10-8-13-4-2-1-3-5-13/h1-7,9,11-12,17-18H,8,10H2/b11-9+
InChIKeyFDORRDQRBHRNIT-PKNBQFBNSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.73
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-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol (CID 90675392) is 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol is O=S(=O)(/C=C/c1ccc(O)c(O)c1)CCc1ccccc1.
What is the InChIKey of 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol?
The InChIKey is FDORRDQRBHRNIT-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H16O4S/c17-15-7-6-14(12-16(15)18)9-11-21(19,20)10-8-13-4-2-1-3-5-13/h1-7,9,11-12,17-18H,8,10H2/b11-9+.
What are the key properties of 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol?
4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol has a molecular weight of 304.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-phenylethylsulfonyl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 90675392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).