(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate

C10H9NO5S — CID 14493342

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO5S/c1-7(12)16-6-11-10(13)8-4-2-3-5-9(8)17(11,14)15/h2-5H,6H2,1H3
InChIKeyULEMAXQVUZNDFP-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.35
Rot. Bonds2

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate (PubChem CID 14493342) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate
PubChem CID14493342
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO5S/c1-7(12)16-6-11-10(13)8-4-2-3-5-9(8)17(11,14)15/h2-5H,6H2,1H3
InChIKeyULEMAXQVUZNDFP-UHFFFAOYSA-N
XLogP0.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate (CID 14493342) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate is CC(=O)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate?
The InChIKey is ULEMAXQVUZNDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-7(12)16-6-11-10(13)8-4-2-3-5-9(8)17(11,14)15/h2-5H,6H2,1H3.
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate has a molecular weight of 255.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl acetate is sourced from PubChem (CID 14493342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).