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

C20H18O6S — CID 168599167

IUPAC2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(S(=O)(=O)c2ccccc2C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H18O6S/c1-13-8-10-15(11-9-13)27(23,24)17-7-5-4-6-14(17)12-16-18(21)25-20(2,3)26-19(16)22/h4-12H,1-3H3
InChIKeyNNXWSELFSKRQIT-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.05
Rot. Bonds3

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

2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168599167) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168599167
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(S(=O)(=O)c2ccccc2C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H18O6S/c1-13-8-10-15(11-9-13)27(23,24)17-7-5-4-6-14(17)12-16-18(21)25-20(2,3)26-19(16)22/h4-12H,1-3H3
InChIKeyNNXWSELFSKRQIT-UHFFFAOYSA-N
XLogP3.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.05
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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Related Compounds

5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600452
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
5-[[2-(4-hydroxyphenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597795
2-(4-methylphenyl)sulfonylphenol
CID 10879464
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523
2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168600381
1,2,3-tris-(4-methylphenyl)sulfonylbenzene
CID 18699518
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
CID 168599103
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
CID 168535888
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168599167) is 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(S(=O)(=O)c2ccccc2C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is NNXWSELFSKRQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S/c1-13-8-10-15(11-9-13)27(23,24)17-7-5-4-6-14(17)12-16-18(21)25-20(2,3)26-19(16)22/h4-12H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 386.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).