methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate

C16H12O5S — CID 118729385

IUPACmethyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIInChI=1S/C16H12O5S/c1-20-16(17)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-22(18,19)21-15/h2-10H,1H3
InChIKeyZJZJXWQUQRLVDE-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.83
Rot. Bonds2

About methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate

methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate (PubChem CID 118729385) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate
PubChem CID118729385
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Namemethyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIInChI=1S/C16H12O5S/c1-20-16(17)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-22(18,19)21-15/h2-10H,1H3
InChIKeyZJZJXWQUQRLVDE-UHFFFAOYSA-N
XLogP2.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate?
The IUPAC name of methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate (CID 118729385) is methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate.
What is the SMILES notation for methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate?
The canonical SMILES for methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate is COC(=O)c1cccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)c1.
What is the InChIKey of methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate?
The InChIKey is ZJZJXWQUQRLVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-20-16(17)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-22(18,19)21-15/h2-10H,1H3.
What are the key properties of methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate?
methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate has a molecular weight of 316.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)benzoate is sourced from PubChem (CID 118729385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).