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22767-49-3 molecular structure
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sodium pentane-1-sulfonate

ChemBase ID: 9744
Molecular Formular: C5H11NaO3S
Molecular Mass: 174.19381
Monoisotopic Mass: 174.03265949
SMILES and InChIs

SMILES:
CCCCCS(=O)(=O)[O-].[Na+]
Canonical SMILES:
CCCCCS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChIKey:
ROBLTDOHDSGGDT-UHFFFAOYSA-M

Cite this record

CBID:9744 http://www.chembase.cn/molecule-9744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium pentane-1-sulfonate
IUPAC Traditional name
sodium pentane-1-sulfonate
Synonyms
Sodium pentane-1-sulfonate
1-Pentanesulfonic acid sodium salt monohydrate
Sodium 1-pentanesulfonate monohydrate, HPLC grade
1-Pentanesulfonic acid sodium salt
Sodium 1-pentanesulfonate solution
1-Pentanesulfonic acid, sodium salt
Sodium pentanesulfonate
Sodium pentanesulfonate
1-Pentanesulfonic acid sodium salt
Sodium 1-pentanesulfonate
一水正戊烷磺酸钠, HPLC级
1-戊烷磺酸钠 溶液
1-戊烷磺酸 钠盐
戊烷磺酸钠
戊烷磺酸钠
1-戊烷磺酸 钠盐
正戊烷磺酸钠
CAS Number
22767-49-3
207605-40-1
EC Number
245-208-4
MDL Number
MFCD00007541
Beilstein Number
3725147
PubChem SID
24887090
24898916
160973051
24898092
PubChem CID
23664617

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.729525  H Acceptors
H Donor LogD (pH = 5.5) -1.4160548 
LogD (pH = 7.4) -1.4161147  Log P 0.96028334 
Molar Refractivity 34.0082 cm3 Polarizability 14.517794 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.5 M at 20 °C, clear, colorless expand Show data source
Apperance
Crystalline expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
>300°C expand Show data source
Absorption Wavelength
λ: 210 nm Amax: 0.06 expand Show data source
λ: 220 nm Amax: 0.04 expand Show data source
λ: 230 nm Amax: 0.03 expand Show data source
λ: 260 nm Amax: 0.01 expand Show data source
λ: 500 nm Amax: 0.01 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95% (elemental analysis) expand Show data source
98% expand Show data source
99% (dry wt.), water <1%. expand Show data source
Grade
for ion pair chromatography expand Show data source
Suitability
corresponds to standard for filter test expand Show data source
corresponds to standard for RP gradient test expand Show data source
Description
anionic expand Show data source
Impurities
≤0.001% Phosphorus (P) expand Show data source
≤0.1% Insoluble matter expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Ca: ≤0.001% expand Show data source
Cu: ≤0.0005% expand Show data source
Fe: ≤0.0005% expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.0005% expand Show data source
NH4+: ≤0.05% expand Show data source
Pb: ≤0.001% expand Show data source
Zn: ≤0.0005% expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
Quality
ampule expand Show data source
λ
in concentrate expand Show data source
Linear Formula
CH3(CH2)4SO3Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 221538 external link
Application
Used as a surfactant in studies on drug release from the water-in-oil-in-water multiple emulsion in vitro.1
Sigma Aldrich - 76954 external link
Packaging
concentrate (~0.33 M) in ampules for 6x1 l 0.005 M ready-to-use solution
Sigma Aldrich - P8199 external link
Application
离子缔合试剂,用于高效液相色谱法,包括肽和蛋白质的分析。
包装
25 g in glass bottle
Sigma Aldrich - P0299 external link
Application
离子缔合试剂,用于高效液相色谱法,包括肽和蛋白质的分析。
包装
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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