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2039-96-5 molecular structure
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sodium 3-(trimethylsilyl)propane-1-sulfonate

ChemBase ID: 150010
Molecular Formular: C6H15NaO3SSi
Molecular Mass: 218.32177
Monoisotopic Mass: 218.04088615
SMILES and InChIs

SMILES:
C[Si](C)(C)CCCS(=O)(=O)[O-].[Na+]
Canonical SMILES:
C[Si](CCCS(=O)(=O)[O-])(C)C.[Na+]
InChI:
InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKey:
HWEXKRHYVOGVDA-UHFFFAOYSA-M

Cite this record

CBID:150010 http://www.chembase.cn/molecule-150010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-(trimethylsilyl)propane-1-sulfonate
IUPAC Traditional name
sodium 3-(trimethylsilyl)propane-1-sulfonate
Synonyms
2,2-Dimethyl-2-silapentane-5-sulfonate sodium salt
DSS sodium salt
Sodium 3-(trimethylsilyl)-1-propanesulfonate
3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt
2,2-二甲基-2-硅戊烷-5-磺酸盐 钠盐
3-(三甲基硅基)-1-丙磺酸钠
DSS 钠盐
3-(三甲基硅基)-1-丙磺酸 钠盐
CAS Number
2039-96-5
EC Number
218-031-5
MDL Number
MFCD00007537
Beilstein Number
4035923
PubChem SID
162244172
24850773
PubChem CID
5167273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
178837 external link Add to cart Please log in.
Data Source Data ID
PubChem 5167273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.7769011  H Acceptors
H Donor LogD (pH = 5.5) -1.3070581 
LogD (pH = 7.4) -1.3070995  Log P 0.9567 
Molar Refractivity 40.6756 cm3 Polarizability 19.284344 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)
Melting Point
~165 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3)3Si(CH2)3SO3Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 178837 external link
Application
Internal NMR standard for use with D2O
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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