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13068-67-2 | Carbamothioic acid, (phenylsulfonyl)-, O-methyl ester (9CI)
CAS No: 13068-67-2 Catalog No: AG000USY MDL No:
Product Description
Catalog Number:
AG000USY
Chemical Name:
Carbamothioic acid, (phenylsulfonyl)-, O-methyl ester (9CI)
CAS Number:
13068-67-2
Molecular Formula:
C8H9NO3S2
Molecular Weight:
231.2920
IUPAC Name:
O-methyl N-(benzenesulfonyl)carbamothioate
InChI:
InChI=1S/C8H9NO3S2/c1-12-8(13)9-14(10,11)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,13)
InChI Key:
ARCNYUWXIAGUQG-UHFFFAOYSA-N
SMILES:
COC(=S)NS(=O)(=O)c1ccccc1
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.002g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.284g/mol
Monoisotopic Mass:
231.002g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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