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MFCD00218371 molecular structure
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4,5-dinitro-9H-fluorene-2,7-disulfonyl dichloride

ChemBase ID: 91917
Molecular Formular: C13H6Cl2N2O8S2
Molecular Mass: 453.23134
Monoisotopic Mass: 451.89426252
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Cl)C2)S(=O)(=O)Cl)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(cc2c1c1c(C2)cc(cc1[N+](=O)[O-])S(=O)(=O)Cl)S(=O)(=O)Cl
InChI:
InChI=1S/C13H6Cl2N2O8S2/c14-26(22,23)8-2-6-1-7-3-9(27(15,24)25)5-11(17(20)21)13(7)12(6)10(4-8)16(18)19/h2-5H,1H2
InChIKey:
HBKPWVYEMVHUER-UHFFFAOYSA-N

Cite this record

CBID:91917 http://www.chembase.cn/molecule-91917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dinitro-9H-fluorene-2,7-disulfonyl dichloride
IUPAC Traditional name
4,5-dinitro-9H-fluorene-2,7-disulfonyl dichloride
Synonyms
4,5-Dinitro-9H-fluorene-2,7-disulphonyl chloride 97%
MDL Number
MFCD00218371
PubChem SID
162078615
PubChem CID
2736316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.100859  H Acceptors
H Donor LogD (pH = 5.5) 3.5115926 
LogD (pH = 7.4) 3.5115073  Log P 3.5115938 
Molar Refractivity 97.9112 cm3 Polarizability 38.496456 Å3
Polar Surface Area 159.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
280-283°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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