Pentafluorophenyl 4-nitrobenzenesulfonate

C₁₂H₄F₅NO₅SCAS 244633-31-6369.22 g/mol

Open in Covalent MOL file

Aryl halide Nitro Sulfonate ester

Properties

Molecular formula: C₁₂H₄F₅NO₅S
Molar mass: 369.22 g/mol
Exact mass: 368.9730 Da
logP: 3.06Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

244633-31-6

SMILES

C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

InChIKey

DQKVZFMQPLLPMR-UHFFFAOYSA-N

InChI

InChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-5(2-4-6)18(19)20/h1-4H

Weigh it out

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Names and synonyms

1 names

2,3,4,5,6-Pentafluorophenyl 4-nitrobenzenesulfonate

Work with Pentafluorophenyl 4-nitrobenzenesulfonate

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

(S)-(+)-Glycidyl-4-nitrobenzoate118712-60-050 % similar (R)-(-)-Glycidyl-4-nitrobenzenesulfonate123750-60-750 % similar 4-Nitrobenzenesulfonic acid138-42-146 % similar 1-(Methylsulfonyl)-4-nitrobenzene2976-30-946 % similar 4-Nitrobenzenesulfonamide6325-93-546 % similar 4-Nitrobenzenesulfonyl chloride98-74-846 % similar 4-Fluoronitrobenzene350-46-945 % similar 1,4-Dinitrobenzene100-25-444 % similar

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

Elsewhere

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