Sodium 1,2-benzisoxazole-3-methanesulfonate

C₈H₆NNaO₄SCAS 73101-64-1235.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₆NNaO₄S
Molar mass: 235.19 g/mol
Exact mass: 234.9915 Da
logP: 0.83Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Identifiers

CAS number

73101-64-1

SMILES

[O-]S(=O)(=O)Cc1noc2ccccc12.[Na+]

InChIKey

HVFBXSXWWLOVTO-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12);

Weigh it out

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

Names and synonyms

2 names

1,2-Benzisoxazole-3-methanesulfonic acid, sodium salt (1:1)
1,2-Benzisoxazole-3-methanesulfonic acid, sodium salt

Work with Sodium 1,2-benzisoxazole-3-methanesulfonate

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

Zonisamide68291-97-459 % similar 3-Bromomethylbenzisoxazole37924-85-949 % similar 1,2-Benzisoxazole-3-acetic acid4865-84-344 % similar N-(1-Naphthyl)-3-aminopropanesulfonic acid sodium salt104484-71-137 % similar Sodium 1-naphthalenesulfonate130-14-333 % similar Disodium 1,5-naphthalenedisulfonate1655-29-433 % similar Propylsulfonic acid sodium salt14533-63-233 % similar Disodium 1,2-ethanedisulfonate5325-43-932 % similar

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

Elsewhere

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