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O-Ethylsaccharin

CAT: 0572-TRC-E187125-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E187125-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18712-15-7
Hazard Statement
No Data Available
Smiles
CCOC1=NS(=O)(=O)c2ccccc12
Molecular Formula
C9 H9 N O3 S
Molecular Weight
211.238
InChI
InChI=1S/C9H9NO3S/c1-2-13-9-7-5-3-4-6-8(7)14(11,12)10-9/h3-6H,2H2,1H3
Additionnal Information
IUPAC name: 3-ethoxy-1,2-benzothiazole 1,1-dioxide
Shipping Conditions
Room Temperature

Chemical Information

3-Ethoxy-1H-1lambda~6~,2-benzothiazole-1,1-dione
CAS Number18712-15-7
PubChem CID804844
IUPAC Name3-ethoxy-1,2-benzothiazole 1,1-dioxide
Molecular FormulaC9H9NO3S
Molecular Weight211.24
XLogP1.1
Topological Polar Surface Area64.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity342
SMILES
CCOC1=NS(=O)(=O)C2=CC=CC=C21
InChI
InChI=1S/C9H9NO3S/c1-2-13-9-7-5-3-4-6-8(7)14(11,12)10-9/h3-6H,2H2,1H3
InChIKey
ZTDNTGGXSZLIEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ethoxy-1H-1lambda~6~,2-benzothiazole-1,1-dione
CAS: 18712-15-7
CID: 804844
Formula: C9H9NO3S
MW: 211.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight211.24
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass211.03031432
Monoisotopic Mass211.03031432
Topological Polar Surface Area64.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity342
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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