Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 2-bromo-4,7-dimethyl-3-oxo-, ammonium salt (1:1), (1R,2R,4S,7S)-

C₁₀H₁₈BrNO₄SCAS 55870-50-3328.22 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Sulfonic acid

Properties

Molecular formula: C₁₀H₁₈BrNO₄S
Molar mass: 328.22 g/mol
Exact mass: 327.0140 Da
logP: 1.80Crippen estimate
Polar surface area: 106.4 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2
Stereocentres: R, S, Rin SMILES atom order

Identifiers

CAS number

55870-50-3

SMILES

CC1(CS(=O)(=O)O)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br.N

InChIKey

GFBVBBRNPGPROZ-FFKCEENZSA-N

InChI

InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6-,7+,9+,10?;/m0./s1

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Names and synonyms

2 names

Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 3-bromo-1,7-dimethyl-2-oxo-, ammonium salt, [1S-(endo,anti)]-
Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 3-bromo-1,7-dimethyl-2-oxo-, ammonium salt, (1S,3R,4R,7S)-

Work with Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 2-bromo-4,7-dimethyl-3-oxo-, ammonium salt (1:1), (1R,2R,4S,7S)-

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

3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid24262-38-256 % similar (+)-3-Bromocamphor10293-06-850 % similar (1S,3R,4R)-3-Bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one64474-54-050 % similar 3-Bromocamphor76-29-950 % similar (-)-Camphorsulfonic acid35963-20-334 % similar Camphorsulfonic acid5872-08-234 % similar 3-Heptafluorobutyryl-(+)-camphor51800-99-830 % similar

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

Same formula

Ammonium d-α-bromocamphor-π-sulfonate14575-84-9

Elsewhere

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