chempirical

2-[(4-Methylphenyl)sulfonyl]ethanol

C9H12O3SCAS 22381-54-0200.25 g/mol

Open in Covalent MOL file
SOOOH
AlcoholSulfone

Properties

Molecular formula
C9H12O3S
Molar mass
200.25 g/mol
Exact mass
200.0507 Da
Melting point
57 °C
Boiling point
168–170 °C (at 0.1 Torr)
logP
0.76Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
22381-54-0
SMILES
Cc1ccc(S(=O)(=O)CCO)cc1
InChIKey
QJFIXBNLKARINT-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,10H,6-7H2,1H3

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Names and synonyms

9 names
  • Ethanol, 2-[(4-methylphenyl)sulfonyl]-
  • Ethanol, 2-(p-tolylsulfonyl)-
  • 2-(p-Tolylsulfonyl)ethanol
  • 2-(4-Methylphenylsulfonyl)ethanol
  • 2-(4-Toluenesulfonyl)ethanol
  • 4-Methylphenyl 2-hydroxyethyl sulfone
  • NSC 70003
  • 2-(p-Methylphenylsulfonyl)ethanol
  • 2-(4-Methylbenzenesulfonyl)ethan-1-ol

Work with 2-[(4-Methylphenyl)sulfonyl]ethanol

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

1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-963 % similar 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-053 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-951 % similar 1-[(4-Methylphenyl)sulfonyl]-2-propanone5366-49-450 % similar P-Toluenesulfonic acid104-15-447 % similar Choline p-toluenesulfonate55357-38-546 % similar 4-Methylbenzeneethanol699-02-545 % similar 2-[(4-Methylphenyl)sulfonyl]-1-phenylethanone31378-03-745 % similar

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

Same formula

2,4,6-Trimethylbenzenesulfonic acid3453-83-6 Ethyl P-toluenesulfonate80-40-0 Methyl 3-[(2-furanylmethyl)thio]propanoate94278-26-9

Elsewhere

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