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51367-77-2 molecular structure
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sodium 1-hydroxy-2-oxo-2-(9-oxo-9H-fluoren-2-yl)ethane-1-sulfonate

ChemBase ID: 54746
Molecular Formular: C15H9NaO6S
Molecular Mass: 340.28313
Monoisotopic Mass: 340.00175329
SMILES and InChIs

SMILES:
S(=O)(=O)(C(C(=O)c1cc2C(=O)c3c(c2cc1)cccc3)O)[O-].[Na+]
Canonical SMILES:
O=C1c2cc(ccc2c2c1cccc2)C(=O)C(S(=O)(=O)[O-])O.[Na+]
InChI:
InChI=1S/C15H10O6S.Na/c16-13(15(18)22(19,20)21)8-5-6-10-9-3-1-2-4-11(9)14(17)12(10)7-8;/h1-7,15,18H,(H,19,20,21);/q;+1/p-1
InChIKey:
WUOKPJITVPRBOJ-UHFFFAOYSA-M

Cite this record

CBID:54746 http://www.chembase.cn/molecule-54746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1-hydroxy-2-oxo-2-(9-oxo-9H-fluoren-2-yl)ethane-1-sulfonate
IUPAC Traditional name
sodium 1-hydroxy-2-oxo-2-(9-oxofluoren-2-yl)ethanesulfonate
Synonyms
Sodium 1-hydroxy-2-oxo-2-(9-oxo-9H-fluoren-2-yl)-ethanesulfonate
CAS Number
51367-77-2
MDL Number
MFCD01970967
PubChem SID
162059509
PubChem CID
23670340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 23670340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.5606402  H Acceptors
H Donor LogD (pH = 5.5) -0.80338216 
LogD (pH = 7.4) -0.8035219  Log P 1.5730094 
Molar Refractivity 76.535 cm3 Polarizability 31.491896 Å3
Polar Surface Area 111.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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