(S)-Glycidyl 3-nitrobenzenesulfonate

C₉H₉NO₆SCAS 115314-14-2259.23 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
Melting point: 61.1–63.6 °C
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

Warning

H302 Harmful if swallowed93.2% of notifiers
H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation95.5% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

115314-14-2

SMILES

O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1

InChIKey

AIHIHVZYAAMDPM-QMMMGPOBSA-N

InChI

InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)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

21 names · show all

Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester
Benzenesulfonic acid, 3-nitro-, oxiranylmethyl ester, (S)-
Benzenesulfonic acid, 3-nitro-, (2S)-oxiranylmethyl ester
(S)-2,3-Epoxypropyl 3-nitrobenzenesulfonate
(S)-Glycidyl m-nitrobenzenesulfonate
(S)-(+)-Gycidyl 3-nitrobenzenesulfonate
(2S)-(+)-Glycidyl 3-nitrobenzenesulfonate
(S)-(+)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester
(2S)-Glycidyl 3-nitrobenzenesulfonate
(S)-(+)-Glycidyl 3-nitrobenzenesulfonate
(2S)-Oxiranylmethyl 3-nitrobenzenesulfonate
((2S)-Oxiran-2-yl)methyl 3-nitrobenzenesulfonate
(S)-(2,3-Epoxypropan-1-yl) 3-nitrobenzenesulfonate
(S)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate
3-Nitrobenzenesulfonic acid (S)-oxiran-2-ylmethyl ester
3-Nitrobenzenesulfonic acid (2S)-oxiran-2-ylmethyl ester
(S)-(+)-3-Nitrobenzenesulfonic acid glycidyl ester
3-Nitrobenzenesulfonic acid (S)-glycidyl ester
(S)-3-Nitrobenzenesulfonic acid oxiranylmethyl ester
[(2S)-Oxiran-2-yl]methyl 3-nitrobenzenesulfonate
(S)-Oxiran-2-yl methyl 3-nitrobenzenesulfonate

Work with (S)-Glycidyl 3-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

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 3-nitrobenzenesulfonate115314-17-5Enantiomer

Similar compounds

1,1′-Sulfonylbis[3-nitrobenzene]1228-53-153 % similar 3-Nitrobenzenesulfonyl chloride121-51-750 % similar 3-Nitrobenzenesulfonamide121-52-850 % similar 3-Nitrobenzenesulfonic acid98-47-550 % similar Nitrol S127-68-449 % similar (R)-Glycidyl tosylate113826-06-547 % similar 2-((4-Nitrophenoxy)methyl)oxirane5255-75-447 % similar (S)-Glycidyl tosylate70987-78-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-(+)-Glycidyl-4-nitrobenzoate118712-60-0 (R)-(-)-Glycidyl-4-nitrobenzenesulfonate123750-60-7

Elsewhere

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