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308796-34-1 molecular structure
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[(2R,3R)-3-(bromomethyl)oxiran-2-yl]methyl {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonate

ChemBase ID: 137425
Molecular Formular: C14H21BrO5S
Molecular Mass: 381.28254
Monoisotopic Mass: 380.02930677
SMILES and InChIs

SMILES:
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)OC[C@@H]1[C@@H](O1)CBr)C
Canonical SMILES:
BrC[C@@H]1O[C@@H]1COS(=O)(=O)CC12CCC(C2(C)C)CC1=O
InChI:
InChI=1S/C14H21BrO5S/c1-13(2)9-3-4-14(13,12(16)5-9)8-21(17,18)19-7-11-10(6-15)20-11/h9-11H,3-8H2,1-2H3/t9?,10-,11+,14?/m0/s1
InChIKey:
WVJLXXFXEMGBCM-DUEVMTECSA-N

Cite this record

CBID:137425 http://www.chembase.cn/molecule-137425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R)-3-(bromomethyl)oxiran-2-yl]methyl {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonate
IUPAC Traditional name
[(2R,3R)-3-(bromomethyl)oxiran-2-yl]methyl {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonate
Synonyms
(2′R,3′R)-4′-Bromo-cis-2′,3′-epoxybutyl (1S)-10-camphorsulfonate
CAS Number
308796-34-1
MDL Number
MFCD01863656
PubChem SID
162231688
24873532
PubChem CID
16213723

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
510777 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213723 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.950624  H Acceptors
H Donor LogD (pH = 5.5) 2.1115866 
LogD (pH = 7.4) 2.1115866  Log P 2.1115866 
Molar Refractivity 79.8847 cm3 Polarizability 32.899803 Å3
Polar Surface Area 72.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-48 °C(lit.) expand Show data source
Flash Point
109 °C expand Show data source
228.2 °F expand Show data source
Optical Rotation
[α]22/D +80°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C14H21BrO5S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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