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53287-33-5 molecular structure
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3-hydroxy-4-methanesulfonyl-1λ6-thiolane-1,1-dione

ChemBase ID: 74111
Molecular Formular: C5H10O5S2
Molecular Mass: 214.2599
Monoisotopic Mass: 213.99696542
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(O)C(C1)S(=O)(=O)C
Canonical SMILES:
OC1CS(=O)(=O)CC1S(=O)(=O)C
InChI:
InChI=1S/C5H10O5S2/c1-11(7,8)5-3-12(9,10)2-4(5)6/h4-6H,2-3H2,1H3
InChIKey:
XLOUZKLQIAFCNQ-UHFFFAOYSA-N

Cite this record

CBID:74111 http://www.chembase.cn/molecule-74111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-methanesulfonyl-1λ6-thiolane-1,1-dione
3-hydroxy-4-methanesulfonyl-1$l^{6}-thiolane-1,1-dione
IUPAC Traditional name
3-hydroxy-4-methanesulfonyl-1λ6-thiolane-1,1-dione
3-hydroxy-4-methanesulfonyl-1$l^{6}-thiolane-1,1-dione
Synonyms
3-hydroxy-4-(methylsulfonyl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
3-Hydroxy-4-(methylsulphonyl)thiolane 1,1-dioxide
CAS Number
53287-33-5
MDL Number
MFCD00195956
PubChem SID
162039030
PubChem CID
2736578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.306922  H Acceptors
H Donor LogD (pH = 5.5) -2.9068043 
LogD (pH = 7.4) -2.9068048  Log P -2.9068043 
Molar Refractivity 41.3947 cm3 Polarizability 18.442148 Å3
Polar Surface Area 88.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-210°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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