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82611-85-6 molecular structure
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sodium 3-[ethyl(phenyl)amino]propane-1-sulfonate

ChemBase ID: 105617
Molecular Formular: C11H16NNaO3S
Molecular Mass: 265.30441
Monoisotopic Mass: 265.07485866
SMILES and InChIs

SMILES:
[Na+].CCN(CCCS(=O)(=O)[O-])c1ccccc1
Canonical SMILES:
CCN(c1ccccc1)CCCS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C11H17NO3S.Na/c1-2-12(9-6-10-16(13,14)15)11-7-4-3-5-8-11;/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKey:
FFJBIXKLISICDT-UHFFFAOYSA-M

Cite this record

CBID:105617 http://www.chembase.cn/molecule-105617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-[ethyl(phenyl)amino]propane-1-sulfonate
IUPAC Traditional name
potassium 3-[ethyl(phenyl)amino]propane-1-sulfonate
Synonyms
ALPS
N-ETHYL-N-(3-SULFOPROPYL) ANILINE SODIUM SALT
CAS Number
82611-85-6
PubChem SID
162093635
PubChem CID
23685294

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02193547 external link Add to cart Please log in.
Data Source Data ID
PubChem 23685294 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.54191303  H Acceptors
H Donor LogD (pH = 5.5) -0.0058017173 
LogD (pH = 7.4) -0.8130447  Log P 0.4725316 
Molar Refractivity 63.6652 cm3 Polarizability 25.19567 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Protect from light expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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