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

C20H18O7S — CID 168600452

IUPAC5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H18O7S/c1-20(2)26-18(21)16(19(22)27-20)11-13-9-10-14(25-3)12-17(13)28(23,24)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyKWQVUQCVCBBHRT-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.75
Rot. Bonds4

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

5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168600452) has the molecular formula C20H18O7S and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168600452
Molecular FormulaC20H18O7S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H18O7S/c1-20(2)26-18(21)16(19(22)27-20)11-13-9-10-14(25-3)12-17(13)28(23,24)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeyKWQVUQCVCBBHRT-UHFFFAOYSA-N
XLogP2.75
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168600452) is 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KWQVUQCVCBBHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7S/c1-20(2)26-18(21)16(19(22)27-20)11-13-9-10-14(25-3)12-17(13)28(23,24)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 402.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).