3,5-Dimethylisoxazole-4-sulfonyl chloride

C₅H₆ClNO₃SCAS 80466-79-1195.62 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₆ClNO₃S
Molar mass: 195.62 g/mol
Exact mass: 194.9757 Da
logP: 1.22Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage88.9% of notifiers
H319 Causes serious eye irritation11.1% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, P501

Identifiers

CAS number

80466-79-1

SMILES

CC1=C(C(=NO1)C)S(=O)(=O)Cl

InChIKey

GZLPFEYTAAXJCP-UHFFFAOYSA-N

InChI

InChI=1S/C5H6ClNO3S/c1-3-5(11(6,8)9)4(2)10-7-3/h1-2H3

Weigh it out

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

Work with 3,5-Dimethylisoxazole-4-sulfonyl chloride

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

1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride59340-27-143 % similar Pentamethylbenzenesulfonyl chloride52499-94-242 % similar 3,5-Dimethylisoxazole-4-carbonyl chloride31301-45-841 % similar 4-(Chloromethyl)-3,5-dimethylisoxazole19788-37-540 % similar 3,5-Dimethyl-4-isoxazolecarbaldehyde54593-26-940 % similar 4-Iodo-3,5-dimethylisoxazole10557-85-439 % similar 4-Bromo-3,5-dimethylisoxazole10558-25-539 % similar 4-Amino-3,5-dimethylisoxazole31329-64-339 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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