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55870-50-3 molecular structure
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ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate

ChemBase ID: 70645
Molecular Formular: C10H18BrNO4S
Molecular Mass: 328.22322
Monoisotopic Mass: 327.01399106
SMILES and InChIs

SMILES:
[NH4+].C(S(=O)(=O)[O-])[C@@]1([C@]2(C(=O)[C@@H]([C@@H]1CC2)Br)C)C
Canonical SMILES:
Br[C@H]1C(=O)[C@@]2([C@@]([C@H]1CC2)(C)CS(=O)(=O)[O-])C.[NH4+]
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
InChIKey:
GFBVBBRNPGPROZ-ORUKMIDOSA-N

Cite this record

CBID:70645 http://www.chembase.cn/molecule-70645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
IUPAC Traditional name
ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
Synonyms
Ammonium ((1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl)methanesulfonate
CAS Number
55870-50-3
MDL Number
MFCD00151070
PubChem SID
162036360
PubChem CID
56965766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56965766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.1749245  H Acceptors
H Donor LogD (pH = 5.5) -0.646795 
LogD (pH = 7.4) -0.64681643  Log P 1.7295821 
Molar Refractivity 60.9887 cm3 Polarizability 25.263432 Å3
Polar Surface Area 74.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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