chempirical

Butyl benzenesulfonate

C10H14O3SCAS 80-44-4214.28 g/mol

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Sulfonate ester

Properties

Molecular formula
C10H14O3S
Molar mass
214.28 g/mol
Exact mass
214.0664 Da
Density
1.148 g/mL (at 25 °C)
Boiling point
147–149 °C (at 4 Torr)
logP
2.19Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
80-44-4
SMILES
CCCCOS(=O)(=O)c1ccccc1
InChIKey
NIKBCKTWWPVAIC-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

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Names and synonyms

2 names
  • Benzenesulfonic acid, butyl ester
  • NSC 3215

Work with Butyl benzenesulfonate

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

Butyl p-toluenesulfonate778-28-971 % similar Ethyl benzenesulfonate515-46-863 % similar 1,3-Propanediol ditosylate5469-66-954 % similar Propargyl benzenesulfonate6165-75-949 % similar Ethylene glycol ditosylate6315-52-249 % similar Methyl benzenesulfonate80-18-248 % similar N-Butylbenzenesulfonamide3622-84-247 % similar Butyl phenyl ether1126-79-047 % similar

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

Same formula

Propyl 4-methylbenzenesulfonate599-91-7 Ethyl 3-(furfurylthio)propionate94278-27-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook