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1120-01-0 molecular structure
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sodium hexadecyl sulfate

ChemBase ID: 111109
Molecular Formular: C16H33NaO4S
Molecular Mass: 344.48559
Monoisotopic Mass: 344.19972482
SMILES and InChIs

SMILES:
[Na+].CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
Canonical SMILES:
CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C16H34O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKey:
GGHPAKFFUZUEKL-UHFFFAOYSA-M

Cite this record

CBID:111109 http://www.chembase.cn/molecule-111109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium hexadecyl sulfate
IUPAC Traditional name
sodium hexadecyl sulfate
potassium hexadecyl sulfate
Synonyms
n-Hexadecyl sulfate sodium salt
Sodium n-hexadecyl sulfate
SODIUM CETYLSULFATE, PASTE (25%)
正十六烷基硫酸钠
CAS Number
1120-01-0
EC Number
214-292-4
MDL Number
MFCD00047766
Beilstein Number
3578850
PubChem SID
162106486
PubChem CID
23695542

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23695542 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.4508551  H Acceptors
H Donor LogD (pH = 5.5) 3.8187444 
LogD (pH = 7.4) 3.818733  Log P 6.195132 
Molar Refractivity 86.217 cm3 Polarizability 35.39928 Å3
Polar Surface Area 66.43 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187-192°C expand Show data source
RTECS
MM0225700 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217774 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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