(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'}

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Related Compounds

(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
CID 2001435
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
CID 12802650
[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
CID 46908010
methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612158
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
methyl 4-[2-(4-methoxyphenoxy)acetyl]oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612166
6-methyl-5,5-dioxoindeno[1,2-c][1,2]benzothiazin-11-one
CID 138593696
2-methyl-1,1-dioxo-4-phenylmethoxy-1λ6,2-benzothiazine-3-carboxamide
CID 141053314
[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate
CID 151578136
methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
CID 176910874
[4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate
CID 11522726
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
CID 20555840

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).