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

C13H11NO6SCAS 123855-55-0309.29 g/mol

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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

Hazards

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

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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

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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

Similar compounds

p-Nitrophenyl palmitate1492-30-447 % similar p-Nitrophenyl laurate1956-11-247 % similar Bis(4-nitrophenyl) carbonate5070-13-344 % similar Benzyl 4-nitrophenyl carbonate13795-24-943 % similar N-((Phenylmethoxy)carbonyl)glycine 4-nitrophenyl ester1738-86-943 % similar 4-Nitrophenyl chloroformate7693-46-142 % similar 4-Nitrophenyl acetate830-03-542 % similar Trifluoroacetic acid p-nitrophenyl ester658-78-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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