3,5-Dimethylbenzenesulfonyl chloride

C8H9ClO2SCAS 2905-27-3204.67 g/mol

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SOOCl

Properties

Molecular formula
C8H9ClO2S
Molar mass
204.67 g/mol
Exact mass
204.0012 Da
Melting point
128–130 °C
Boiling point
89–90 °C (at 0.2 Torr)
logP
2.23Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
2905-27-3
SMILES
Cc1cc(C)cc(S(=O)(=O)Cl)c1
InChIKey
LSAGRAXLOLZVKO-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3

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Names and synonyms

3 names
  • Benzenesulfonyl chloride, 3,5-dimethyl-
  • 3,5-Xylenesulfonyl chloride
  • 3,5-Dimethylbenzene-1-sulfonyl chloride

Work with 3,5-Dimethylbenzenesulfonyl chloride

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

M-Toluenesulfonyl chloride1899-93-064 % similar 4-Toluenesulfonyl chloride98-59-962 % similar Mesitylenesulfonyl chloride773-64-857 % similar 3,5-Dichlorobenzenesulfonyl chloride705-21-552 % similar 3,5-Difluorobenzenesulfonyl chloride210532-25-550 % similar 4-Bromo-3,5-difluorobenzenesulfonyl chloride518057-63-148 % similar 1,3-Benzenedisulfonyl dichloride585-47-748 % similar 3,4,5-Trifluorobenzenesulfonyl chloride351003-43-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Ethylbenzene-1-sulfonyl chloride16712-69-9 2,5-Dimethylbenzenesulfonyl chloride19040-62-1 3,4-Dimethylbenzenesulfonyl chloride2905-30-8 P-(Methylsulfonyl)benzyl chloride40517-43-9 4-Methylbenzylsulfonyl chloride51419-59-1 2,4-Dimethylbenzenesulfonyl chloride609-60-9 ((2-Chloroethyl)sulphonyl)benzene938-09-0

Elsewhere

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