chempirical

P-Toluenesulfonyl isocyanate

C8H7NO3SCAS 4083-64-1197.21 g/mol

Open in Covalent MOL file
SOONO
Isocyanate

Properties

Molecular formula
C8H7NO3S
Molar mass
197.21 g/mol
Exact mass
197.0147 Da
Melting point
188–189 °C
Boiling point
114–116 °C (at NaN Torr)
logP
1.02Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
4083-64-1
SMILES
Cc1ccc(S(=O)(=O)N=C=O)cc1
InChIKey
VLJQDHDVZJXNQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

16 names · show all
  • Benzenesulfonyl isocyanate, 4-methyl-
  • p-Toluenesulfonic acid, anhydride with isocyanic acid
  • Isocyanic acid, anhydride with p-toluenesulfonic acid
  • 4-Methylbenzenesulfonyl isocyanate
  • 4-Toluenesulfonyl isocyanate
  • p-Tosyl isocyanate
  • p-Methylphenylsulfonyl isocyanate
  • 4-Methylphenylsulfonyl isocyanate
  • Tosyl isocyanate
  • p-Methylbenzenesulfonyl isocyanate
  • Additive TI
  • PTSI
  • Toluenesulfonyl isocyanate
  • 4-Toluolsulfonyl isocyanate
  • HK-additive TI
  • TI

Work with P-Toluenesulfonyl isocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzenesulfonyl isocyanate2845-62-763 % similar Tosyl azide941-55-951 % similar 4-Methylphenyl isocyanate622-58-247 % similar 4-Methylbenzenesulfonyl cyanide19158-51-143 % similar P-Toluenesulfonic acid104-15-442 % similar 4-Methylbenzenesulfonyl fluoride455-16-342 % similar P-Toluenesulfonamide70-55-342 % similar 4-Toluenesulfonyl chloride98-59-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-Methylsaccharin15448-99-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook