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55788-45-9 molecular structure
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5-bromopentane-1-sulfonic acid sodium

ChemBase ID: 162995
Molecular Formular: C5H11BrNaO3S
Molecular Mass: 254.09781
Monoisotopic Mass: 252.95099649
SMILES and InChIs

SMILES:
BrCCCCCS(=O)(=O)O.[Na]
Canonical SMILES:
BrCCCCCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C5H11BrO3S.Na/c6-4-2-1-3-5-10(7,8)9;/h1-5H2,(H,7,8,9);
InChIKey:
IVGFVQCJAWZSFM-UHFFFAOYSA-N

Cite this record

CBID:162995 http://www.chembase.cn/molecule-162995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopentane-1-sulfonic acid sodium
IUPAC Traditional name
5-bromopentane-1-sulfonic acid sodium
Synonyms
5-Bromo-1-pentanesulfonic Acid Sodium Salt
Sodium 5-Bromo-1-pentanesulfonate
5-Bromo-1-pentanesulfonic Acid Sodium Salt
CAS Number
55788-45-9
PubChem SID
162257130
PubChem CID
71314264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B686320 external link Add to cart
PubChem 71314264 external link
Data Source Data ID Price
TRC
B686320 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.2010196  H Acceptors
H Donor LogD (pH = 5.5) -1.3126864 
LogD (pH = 7.4) -1.3127067  Log P 1.0636919 
Molar Refractivity 43.0931 cm3 Polarizability 17.587538 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide, expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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