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138249-07-7 molecular structure
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(2R)-1-[(4-methylbenzenesulfonyl)oxy]but-3-en-2-ol

ChemBase ID: 139212
Molecular Formular: C11H14O4S
Molecular Mass: 242.29146
Monoisotopic Mass: 242.06127993
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)OC[C@@H](C=C)O
Canonical SMILES:
C=C[C@H](COS(=O)(=O)c1ccc(cc1)C)O
InChI:
InChI=1S/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h3-7,10,12H,1,8H2,2H3/t10-/m1/s1
InChIKey:
YQSCDBZHHLIPOI-SNVBAGLBSA-N

Cite this record

CBID:139212 http://www.chembase.cn/molecule-139212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(4-methylbenzenesulfonyl)oxy]but-3-en-2-ol
IUPAC Traditional name
(2R)-1-[(4-methylbenzenesulfonyl)oxy]but-3-en-2-ol
Synonyms
(R)-2-Hydroxy-3-butenyl tosylate
(R)-3-Butene-1,2-diol 1-tosylate
(R)-1-Tosyloxy-3-buten-2-ol
(R)-3-Butene-1,2-diol-1-(p-toluenesulfonate)
(R)-1-甲苯磺酰氧基-3-丁烯-2-醇
(R)-2-羟基-3-丁烯-1-对甲苯磺酸
(R)-3-丁烯-1,2-二醇-1-甲苯磺酸酯
(R)-3-丁烯-1,2-二醇-1-(对甲苯磺酸酯)
CAS Number
138249-07-7
MDL Number
MFCD00145216
Beilstein Number
5907827
PubChem SID
24851497
162233460
PubChem CID
2735056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
19162 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.053484  H Acceptors
H Donor LogD (pH = 5.5) 2.1464496 
LogD (pH = 7.4) 2.1464493  Log P 2.1464496 
Molar Refractivity 61.3292 cm3 Polarizability 24.68648 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D +7.7±0.5°, c = 1% in methanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C11H14O4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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