(2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate

C12H13NO7S2 — CID 175240910

IUPAC(2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate
SMILESCC(=O)OC1=C(OS(C)(=O)=O)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C12H13NO7S2/c1-8(14)19-12-11(20-21(3,15)16)9-6-4-5-7-10(9)22(17,18)13(12)2/h4-7H,1-3H3
InChIKeyDGVYLSCERKYZIV-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.49
Rot. Bonds3

About (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate

(2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate (PubChem CID 175240910) has the molecular formula C12H13NO7S2 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate
PubChem CID175240910
Molecular FormulaC12H13NO7S2
Molecular Weight347.37 g/mol
Exact Mass347.01
IUPAC Name(2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate
SMILESCC(=O)OC1=C(OS(C)(=O)=O)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C12H13NO7S2/c1-8(14)19-12-11(20-21(3,15)16)9-6-4-5-7-10(9)22(17,18)13(12)2/h4-7H,1-3H3
InChIKeyDGVYLSCERKYZIV-UHFFFAOYSA-N
XLogP0.49
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate?
The IUPAC name of (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate (CID 175240910) is (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate.
What is the SMILES notation for (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate?
The canonical SMILES for (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate is CC(=O)OC1=C(OS(C)(=O)=O)c2ccccc2S(=O)(=O)N1C.
What is the InChIKey of (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate?
The InChIKey is DGVYLSCERKYZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7S2/c1-8(14)19-12-11(20-21(3,15)16)9-6-4-5-7-10(9)22(17,18)13(12)2/h4-7H,1-3H3.
What are the key properties of (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate?
(2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate has a molecular weight of 347.37 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-methylsulfonyloxy-1,1-dioxo-1λ6,2-benzothiazin-3-yl) acetate is sourced from PubChem (CID 175240910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).