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89830-83-1 molecular structure
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sodium (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-(sulfonatooxy)hexanal

ChemBase ID: 131154
Molecular Formular: C6H11NaO9S
Molecular Mass: 282.20091
Monoisotopic Mass: 282.00214721
SMILES and InChIs

SMILES:
C([C@H]([C@H]([C@@H]([C@H](C=O)O)OS(=O)(=O)[O-])O)O)O.[Na+]
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OS(=O)(=O)[O-])O)O.[Na+]
InChI:
InChI=1S/C6H12O9S.Na/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14;/h2-7,9-11H,1H2,(H,12,13,14);/q;+1/p-1/t3-,4+,5-,6-;/m1./s1
InChIKey:
VBLFANSAMOPOBM-VFQQELCFSA-M

Cite this record

CBID:131154 http://www.chembase.cn/molecule-131154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-(sulfonatooxy)hexanal
IUPAC Traditional name
sodium (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-(sulfonatooxy)hexanal
Synonyms
Glc-3S
D-Glucose 3-sulfate sodium salt
CAS Number
89830-83-1
MDL Number
MFCD01310878
PubChem SID
162225432
PubChem CID
71308394

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9851811  H Acceptors
H Donor LogD (pH = 5.5) -5.8897705 
LogD (pH = 7.4) -5.889798  Log P -5.3549676 
Molar Refractivity 46.2157 cm3 Polarizability 20.153078 Å3
Polar Surface Area 164.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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