Sodium 1,2-benzisoxazole-3-methanesulfonate

C8H6NNaO4SCAS 73101-64-1235.19 g/mol

Open in Covalent MOL file
O−SOONONa+
Sulfonic acid

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
73101-64-1
SMILES
[O-]S(=O)(=O)Cc1noc2ccccc12.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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 3-Chloro-1,2-benzoxazole16263-52-837 % similar 1,2-Benzisoxazol-3(2H)-one21725-69-937 % similar 3-Amino-1,2-benzisoxazole36216-80-537 % similar N-(1-Naphthyl)-3-aminopropanesulfonic acid sodium salt104484-71-137 % similar Sodium 1-naphthalenesulfonate130-14-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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