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4076-02-2 molecular structure
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sodium 2,3-disulfanylpropane-1-sulfonate

ChemBase ID: 104926
Molecular Formular: C3H7NaO3S3
Molecular Mass: 210.27065
Monoisotopic Mass: 209.94550137
SMILES and InChIs

SMILES:
[Na+].[O-]S(=O)(=O)CC(S)CS
Canonical SMILES:
SCC(CS(=O)(=O)[O-])S.[Na+]
InChI:
InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1
InChIKey:
FGGPAWQCCGEWTJ-UHFFFAOYSA-M

Cite this record

CBID:104926 http://www.chembase.cn/molecule-104926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,3-disulfanylpropane-1-sulfonate
IUPAC Traditional name
potassium 2,3-disulfanylpropane-1-sulfonate
sodium 2,3-disulfanylpropane-1-sulfonate
Synonyms
DMPS
2,3-DIMERCAPTO-1-PROPANESULFONIC ACID SODIUM SALT, MONOHYDRATE
2,3-Dimercapto-1-propanesulfonic acid sodium salt monohydrate
2,3-二巯基-1-丙烷磺酸 钠盐 一水合物
CAS Number
4076-02-2
207233-91-8
EC Number
223-796-3
MDL Number
MFCD00149543
Beilstein Number
3734863
Merck Index
143210
PubChem SID
162092289
PubChem CID
2724039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.9190507  H Acceptors
H Donor LogD (pH = 5.5) -2.4542587 
LogD (pH = 7.4) -2.4563901  Log P -0.0778724 
Molar Refractivity 40.181 cm3 Polarizability 16.99538 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
ca 229°C dec. expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
TZ6420000 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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  • • Chelating agent for heavy metals, especially mercury.
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PATENTS

PATENTS

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INTERNET

INTERNET

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