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

C15H20O4S — CID 155567269

IUPAC4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCCC1
InChIInChI=1S/C15H20O4S/c16-14-7-6-12(10-15(14)17)8-9-20(18,19)11-13-4-2-1-3-5-13/h6-10,13,16-17H,1-5,11H2/b9-8+
InChIKeyRVRWKFIJSPCNFK-CMDGGOBGSA-N
MW296.39 g/mol
LogP3.06
Rot. Bonds4

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

4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol (PubChem CID 155567269) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol
PubChem CID155567269
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol
SMILESO=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCCC1
InChIInChI=1S/C15H20O4S/c16-14-7-6-12(10-15(14)17)8-9-20(18,19)11-13-4-2-1-3-5-13/h6-10,13,16-17H,1-5,11H2/b9-8+
InChIKeyRVRWKFIJSPCNFK-CMDGGOBGSA-N
XLogP3.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.06
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-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol (CID 155567269) is 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol is O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCCC1.
What is the InChIKey of 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol?
The InChIKey is RVRWKFIJSPCNFK-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20O4S/c16-14-7-6-12(10-15(14)17)8-9-20(18,19)11-13-4-2-1-3-5-13/h6-10,13,16-17H,1-5,11H2/b9-8+.
What are the key properties of 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol?
4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol has a molecular weight of 296.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(cyclohexylmethylsulfonyl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 155567269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).