4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol

C24H20O4S — CID 54465950

IUPAC4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol
SMILESO=S(=O)(C1=CC(c2ccccc2)(c2ccccc2)C(O)(O)C=C1)c1ccccc1
InChIInChI=1S/C24H20O4S/c25-24(26)17-16-22(29(27,28)21-14-8-3-9-15-21)18-23(24,19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-18,25-26H
InChIKeyXEVZSXLWZPJTBI-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.58
Rot. Bonds4

About 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol

4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol (PubChem CID 54465950) has the molecular formula C24H20O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol
PubChem CID54465950
Molecular FormulaC24H20O4S
Molecular Weight404.49 g/mol
Exact Mass404.11
IUPAC Name4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol
SMILESO=S(=O)(C1=CC(c2ccccc2)(c2ccccc2)C(O)(O)C=C1)c1ccccc1
InChIInChI=1S/C24H20O4S/c25-24(26)17-16-22(29(27,28)21-14-8-3-9-15-21)18-23(24,19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-18,25-26H
InChIKeyXEVZSXLWZPJTBI-UHFFFAOYSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol (CID 54465950) is 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol is O=S(=O)(C1=CC(c2ccccc2)(c2ccccc2)C(O)(O)C=C1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is XEVZSXLWZPJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4S/c25-24(26)17-16-22(29(27,28)21-14-8-3-9-15-21)18-23(24,19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-18,25-26H.
What are the key properties of 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol?
4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 404.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 54465950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).