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ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
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ChemBase ID:
70645
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Molecular Formular:
C10H18BrNO4S
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Molecular Mass:
328.22322
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Monoisotopic Mass:
327.01399106
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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
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Cite this record
CBID:70645 http://www.chembase.cn/molecule-70645.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
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IUPAC Traditional name
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ammonium [(1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl]methanesulfonate
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Synonyms
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Ammonium ((1S,3R,4R,7S)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl)methanesulfonate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-1.1749245
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.646795
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LogD (pH = 7.4)
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-0.64681643
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Log P
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1.7295821
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Molar Refractivity
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60.9887 cm3
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Polarizability
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25.263432 Å3
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Polar Surface Area
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74.27 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent