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

C18H20O4S — CID 90675393

IUPAC4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCCc1ccccc1
InChIInChI=1S/C18H20O4S/c19-17-10-9-16(14-18(17)20)11-13-23(21,22)12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14,19-20H,4-5,8,12H2/b13-11+
InChIKeyQJDUGOIULSJWST-ACCUITESSA-N
MW332.42 g/mol
LogP3.51
Rot. Bonds7

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

4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol (PubChem CID 90675393) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol
PubChem CID90675393
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCCc1ccccc1
InChIInChI=1S/C18H20O4S/c19-17-10-9-16(14-18(17)20)11-13-23(21,22)12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14,19-20H,4-5,8,12H2/b13-11+
InChIKeyQJDUGOIULSJWST-ACCUITESSA-N
XLogP3.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol (CID 90675393) is 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol is O=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCCc1ccccc1.
What is the InChIKey of 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol?
The InChIKey is QJDUGOIULSJWST-ACCUITESSA-N. The full InChI is InChI=1S/C18H20O4S/c19-17-10-9-16(14-18(17)20)11-13-23(21,22)12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14,19-20H,4-5,8,12H2/b13-11+.
What are the key properties of 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol?
4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol has a molecular weight of 332.42 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-phenylbutylsulfonyl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 90675393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).