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147027-05-2 molecular structure
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(2S,5S)-5-(acetyloxy)-1,3-oxathiolane-2-carboxylic acid

ChemBase ID: 146626
Molecular Formular: C6H8O5S
Molecular Mass: 192.18972
Monoisotopic Mass: 192.00924436
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1CS[C@H](O1)C(=O)O
Canonical SMILES:
CC(=O)O[C@@H]1CS[C@H](O1)C(=O)O
InChI:
InChI=1S/C6H8O5S/c1-3(7)10-4-2-12-6(11-4)5(8)9/h4,6H,2H2,1H3,(H,8,9)/t4-,6-/m0/s1
InChIKey:
WRUGSNIJLUOGQF-NJGYIYPDSA-N

Cite this record

CBID:146626 http://www.chembase.cn/molecule-146626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,5S)-5-(acetyloxy)-1,3-oxathiolane-2-carboxylic acid
IUPAC Traditional name
(2S,5S)-5-(acetyloxy)-1,3-oxathiolane-2-carboxylic acid
Synonyms
trans-5-Acetoxy-1,3-oxathiolane-2-carboxylic acid
反-5-乙酰氧基-1,3-噁噻戊环-2-羧酸
CAS Number
147027-05-2
PubChem SID
162240820
24870466
PubChem CID
11805546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
469556 external link Add to cart Please log in.
Data Source Data ID
PubChem 11805546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.140515  H Acceptors
H Donor LogD (pH = 5.5) -2.1713605 
LogD (pH = 7.4) -3.2937276  Log P 0.16160537 
Molar Refractivity 39.5995 cm3 Polarizability 16.348001 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-112 °C(lit.) 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
26-36 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
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C6H8O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 469556 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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