4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol

C17H18O4S — CID 86765177

IUPAC4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1
InChIInChI=1S/C17H18O4S/c18-16-9-8-15(13-17(16)19)10-12-22(20,21)11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,18-19H,4,7,11H2/b12-10+
InChIKeyHOFPAXCTYSZKBT-ZRDIBKRKSA-N
MW318.39 g/mol
LogP3.12
Rot. Bonds6

About 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol

4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol (PubChem CID 86765177) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol
PubChem CID86765177
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1
InChIInChI=1S/C17H18O4S/c18-16-9-8-15(13-17(16)19)10-12-22(20,21)11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,18-19H,4,7,11H2/b12-10+
InChIKeyHOFPAXCTYSZKBT-ZRDIBKRKSA-N
XLogP3.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.12
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-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol (CID 86765177) is 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol is O=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1.
What is the InChIKey of 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol?
The InChIKey is HOFPAXCTYSZKBT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H18O4S/c18-16-9-8-15(13-17(16)19)10-12-22(20,21)11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13,18-19H,4,7,11H2/b12-10+.
What are the key properties of 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol?
4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol has a molecular weight of 318.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-phenylpropylsulfonyl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 86765177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).