SacCHArin-13C6

CAT: 0926-LBC47901-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-LBC47901-01Size:5 mg

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CAS Number

1286479-01-3

Smiles

C1=CC=C2C (=C1) C (=O) NS2 (=O) =O

Molecular Formula

C7H5NO3S

Molecular Weight

189.14 g/mol

Controlled

Chemical Information

Saccharin-13C6

CAS Number	1286479-01-3
PubChem CID	57347734
IUPAC Name	1,1-dioxo-1,2-benzothiazol-3-one
Molecular Formula	C7H5NO3S
Molecular Weight	189.14
XLogP	0.9
Topological Polar Surface Area	71.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	303

SMILES

[13CH]1=[13CH][13CH]=[13C]2[13C](=[13CH]1)C(=O)NS2(=O)=O

InChI

InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

CVHZOJJKTDOEJC-IDEBNGHGSA-N

Chemical Structure

2D Structure

CAS: 1286479-01-3

CID: 57347734

Formula: C7H5NO3S

MW: 189.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	189.14
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	189.01914321
Monoisotopic Mass	189.01914321
Topological Polar Surface Area	71.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	303
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TRC-S080802-2.5MG	Saccharin-13C6
HY-Y0272-01	Saccharin