chempirical

P-Toluenesulfonic acid monohydrate

C7H10O4SCAS 6192-52-5190.21 g/mol

Open in Covalent MOL file
SOOOHH2O
Sulfonic acid

Properties

Molecular formula
C7H10O4S
Molar mass
190.21 g/mol
Exact mass
190.0300 Da
Melting point
104.8–105.5 °C
Boiling point
92–119 °C
logP
0.42Crippen estimate
Polar surface area
85.9 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
6192-52-5
SMILES
Cc1ccc(S(=O)(=O)O)cc1.O
InChIKey
KJIFKLIQANRMOU-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2

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

Names and synonyms

7 names
  • Benzenesulfonic acid, 4-methyl-, hydrate (1:1)
  • p-Toluenesulfonic acid, monohydrate
  • Benzenesulfonic acid, 4-methyl-, monohydrate
  • 4-Toluenesulfonic acid monohydrate
  • 4-Methylbenzenesulfonic acid monohydrate
  • Tosic acid monohydrate
  • Para-toluene sulfonic acid monohydrate

Work with P-Toluenesulfonic acid monohydrate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

P-Toluenesulfonic acid104-15-488 % similar Pyridinium P-toluenesulfonate24057-28-166 % similar Collidinium P-toluenesulfonate59229-09-364 % similar [1,1′-Biphenyl]-4,4′-disulfonic acid5314-37-456 % similar (1R,2S)-2-Fluorocyclopropylamine p-toluenesulfonate143062-84-455 % similar 4-Hydroxybenzenesulfonic acid98-67-952 % similar 2,5-Dimethylbenzenesulfonic acid609-54-152 % similar Sulfanilic acid121-57-350 % similar

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

Elsewhere

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