ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate

C12H12O6S — CID 138966901

IUPACethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(OC)cc2OS1(=O)=O
InChIInChI=1S/C12H12O6S/c1-3-17-12(13)11-6-8-4-5-9(16-2)7-10(8)18-19(11,14)15/h4-7H,3H2,1-2H3
InChIKeyNYKWXVJBNJKGLM-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.32
Rot. Bonds3

About ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate

ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate (PubChem CID 138966901) has the molecular formula C12H12O6S and a molecular weight of 284.29 g/mol. Its IUPAC name is ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
PubChem CID138966901
Molecular FormulaC12H12O6S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Nameethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(OC)cc2OS1(=O)=O
InChIInChI=1S/C12H12O6S/c1-3-17-12(13)11-6-8-4-5-9(16-2)7-10(8)18-19(11,14)15/h4-7H,3H2,1-2H3
InChIKeyNYKWXVJBNJKGLM-UHFFFAOYSA-N
XLogP1.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
CID 138964525
ethyl 6-fluoro-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
CID 138965120
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 2,2-difluoro-6-methoxychromene-3-carboxylate
CID 102225579
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
ethyl 2-amino-5-[(4-methoxyphenyl)methyl]thiophene-3-carboxylate
CID 22257964
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate (CID 138966901) is ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate is CCOC(=O)C1=Cc2ccc(OC)cc2OS1(=O)=O.
What is the InChIKey of ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
The InChIKey is NYKWXVJBNJKGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S/c1-3-17-12(13)11-6-8-4-5-9(16-2)7-10(8)18-19(11,14)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate?
ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate has a molecular weight of 284.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate is sourced from PubChem (CID 138966901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).