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Tribenuron Impurity 2

CAT: 1596-AR-T05882-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T05882-01Size:10 Units
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CAS Number
57683-71-3
Molecular Formula
C8H9NO4S
Molecular Weight
215.22
API Name
Tribenuron

Chemical Information

Benzoic acid, 2-(aminosulfonyl)-, methyl ester

2-aminosulfonyl-benzoic acid methyl ester is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a methyl ester, a sulfonamide and a benzoate ester.

CAS Number57683-71-3
PubChem CID42546
IUPAC Namemethyl 2-sulfamoylbenzoate
Molecular FormulaC8H9NO4S
Molecular Weight215.23
XLogP0.3
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity306
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)N
InChI
InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChIKey
VSOOBQALJVLTBH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CAS: 57683-71-3
CID: 42546
Formula: C8H9NO4S
MW: 215.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight215.23
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass215.02522894
Monoisotopic Mass215.02522894
Topological Polar Surface Area94.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity306
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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