5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H16O6S — CID 168600450

IUPAC5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C19H16O6S/c1-19(2)24-17(20)15(18(21)25-19)12-13-8-6-7-11-16(13)26(22,23)14-9-4-3-5-10-14/h3-12H,1-2H3
InChIKeyKLSHFABOVJODMP-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.74
Rot. Bonds3

About 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168600450) has the molecular formula C19H16O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168600450
Molecular FormulaC19H16O6S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C19H16O6S/c1-19(2)24-17(20)15(18(21)25-19)12-13-8-6-7-11-16(13)26(22,23)14-9-4-3-5-10-14/h3-12H,1-2H3
InChIKeyKLSHFABOVJODMP-UHFFFAOYSA-N
XLogP2.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168600450) is 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KLSHFABOVJODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6S/c1-19(2)24-17(20)15(18(21)25-19)12-13-8-6-7-11-16(13)26(22,23)14-9-4-3-5-10-14/h3-12H,1-2H3.
What are the key properties of 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 372.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).