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113391-95-0 molecular structure
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2-hydroxypropyl methanesulfonate

ChemBase ID: 171225
Molecular Formular: C4H10O4S
Molecular Mass: 154.1848
Monoisotopic Mass: 154.0299798
SMILES and InChIs

SMILES:
S(=O)(=O)(OCC(O)C)C
Canonical SMILES:
CC(COS(=O)(=O)C)O
InChI:
InChI=1S/C4H10O4S/c1-4(5)3-8-9(2,6)7/h4-5H,3H2,1-2H3
InChIKey:
CKQAPCVWBGOGEW-UHFFFAOYSA-N

Cite this record

CBID:171225 http://www.chembase.cn/molecule-171225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxypropyl methanesulfonate
IUPAC Traditional name
2-hydroxypropyl methanesulfonate
Synonyms
1,2-Propanediol 1-Methanesulfonate
2-Hydroxy-1-propyl Methanesulfonate
CAS Number
113391-95-0
PubChem SID
164227135
PubChem CID
13807473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H952600 external link Add to cart
PubChem 13807473 external link
Data Source Data ID Price
TRC
H952600 external link Add to cart Please log in.
Data Source Data ID
PubChem 13807473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.787319  H Acceptors
H Donor LogD (pH = 5.5) -0.8559398 
LogD (pH = 7.4) -0.85593987  Log P -0.8559398 
Molar Refractivity 31.7249 cm3 Polarizability 13.748143 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H952600 external link
Used in the preparation of labeled cocaine analogs.

REFERENCES

REFERENCES

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  • • Carroll, F.I., et al.: J. Med. Chem., 35, 2497 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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