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Carboxin Sulfoxide

CAT: 0572-TRC-C177605-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C177605-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17757-70-9
Synonyms
1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl-, 4-oxide (8CI); 5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide-4-oxide; 5,6-Dihydro-3-carboxanilide-2-methyl-1,4-oxathiin-4-oxide; Carboxin 4-oxide; Carboxin sulfoxide; F 831; Vitavax sulfoxide
Hazard Statement
Harmful in contact with skin
Purity
>95% (HPLC)
Smiles
CC1=C(C(=O)Nc2ccccc2)S(=O)CCO1
Molecular Formula
C12 H13 N O3 S
Molecular Weight
251.3
InChI
InChI=1S/C12H13NO3S/c1-9-11(17(15)8-7-16-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
Additionnal Information
IUPAC name: 6-methyl-4-oxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Carboxin sulfoxide
CAS Number17757-70-9
PubChem CID28749
IUPAC Name6-methyl-4-oxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Molecular FormulaC12H13NO3S
Molecular Weight251.30
XLogP0.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity359
SMILES
CC1=C(S(=O)CCO1)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C12H13NO3S/c1-9-11(17(15)8-7-16-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey
UZXIHLNNJNITMJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carboxin sulfoxide
CAS: 17757-70-9
CID: 28749
Formula: C12H13NO3S
MW: 251.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight251.30
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass251.06161445
Monoisotopic Mass251.06161445
Topological Polar Surface Area74.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity359
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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