1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)

C₉H₁₈NNaO₄SCAS 102601-34-3259.30 g/mol

Open in Covalent MOL file

Alcohol Secondary amine Sulfonic acid

Properties

Molecular formula: C₉H₁₈NNaO₄S
Molar mass: 259.30 g/mol
Exact mass: 259.0854 Da
logP: -0.22Crippen estimate
Polar surface area: 86.6 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5

Identifiers

CAS number

102601-34-3

SMILES

[O-]S(=O)(=O)CC(O)CNC1CCCCC1.[Na+]

InChIKey

SPWKBIUYKDBPGP-UHFFFAOYSA-N

InChI

InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);

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Names and synonyms

1 names

1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, monosodium salt

Work with 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)

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

Elsewhere

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