chempirical

4-Nitrophenyl 2-[(2-furanylmethyl)sulfinyl]acetate

C13H11NO6SCAS 123855-55-0309.29 g/mol

Open in Covalent MOL file
OSOOON+OO−
EsterNitroSulfoxide

Properties

Molecular formula
C13H11NO6S
Molar mass
309.29 g/mol
Exact mass
309.0307 Da
logP
2.04Crippen estimate
Polar surface area
99.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Identifiers

CAS number
123855-55-0
SMILES
O=C(CS(=O)Cc1ccco1)Oc1ccc([N+](=O)[O-])cc1
InChIKey
AIVSDRDWRLUYDF-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO6S/c15-13(9-21(18)8-12-2-1-7-19-12)20-11-5-3-10(4-6-11)14(16)17/h1-7H,8-9H2

Weigh it out

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

Names and synonyms

3 names
  • Acetic acid, 2-[(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl ester
  • Acetic acid, [(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl ester
  • p-Nitrophenyl 2-(furfurylsulfinyl)acetate

Work with 4-Nitrophenyl 2-[(2-furanylmethyl)sulfinyl]acetate

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

Elsewhere

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