(S)-(+)-Glycidyl-4-nitrobenzoate

C₉H₉NO₆SCAS 118712-60-0259.23 g/mol

Open in Covalent MOL file

Epoxide Ether Nitro Sulfonate ester

Properties

Molecular formula: C₉H₉NO₆S
Molar mass: 259.23 g/mol
Exact mass: 259.0151 Da
logP: 0.70Crippen estimate
Polar surface area: 99.0 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Danger

H228 Flammable solid50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

118712-60-0

SMILES

C1[C@H](O1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChIKey

CXYDYDCHYJXOEY-QMMMGPOBSA-N

InChI

InChI=1S/C9H9NO6S/c11-10(12)7-1-3-9(4-2-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(S)-(+)-Glycidyl-4-nitrobenzenesulfonate

Work with (S)-(+)-Glycidyl-4-nitrobenzoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-(-)-Glycidyl-4-nitrobenzenesulfonate123750-60-7Enantiomer

Similar compounds

(R)-Glycidyl tosylate113826-06-559 % similar 2-((4-Nitrophenoxy)methyl)oxirane5255-75-459 % similar (S)-Glycidyl tosylate70987-78-959 % similar Pentafluorophenyl 4-nitrobenzenesulfonate244633-31-650 % similar 4-Nitrobenzenesulfonic acid138-42-145 % similar 1-(Methylsulfonyl)-4-nitrobenzene2976-30-945 % similar 4-Nitrobenzenesulfonamide6325-93-545 % similar 4-Nitrobenzenesulfonyl chloride98-74-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-Glycidyl 3-nitrobenzenesulfonate115314-14-2 (R)-Glycidyl 3-nitrobenzenesulfonate115314-17-5

Elsewhere

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