3-Mercapto-1-propanesulfonic acid

Base Information

• Chemical Name: 3-Mercapto-1-propanesulfonic acid
• CAS No.: 49594-30-1
• Molecular Formula: C3H8O3S2
• Molecular Weight: 156.227
• European Community (EC) Number: 256-393-6
• UNII: TYH54NG95Y
• DSSTox Substance ID: DTXSID5068499
• Nikkaji Number: J319.985A
• Wikipedia: 3-Mercapto-1-propanesulfonic_acid
• Wikidata: Q4634155
• Mol file: 49594-30-1.mol

Synonyms:3-Mercapto-1-propanesulfonic acid;3-sulfanylpropane-1-sulfonic acid;49594-30-1;1-Propanesulfonic acid, 3-mercapto-;3-Mercaptopropanesulphonic acid;TYH54NG95Y;EINECS 256-393-6;UNII-TYH54NG95Y;3-mercaptopropylsulfonic acid;3-Mercaptopropanesulfonic acid;SCHEMBL185125;C3H8O3S2;SCHEMBL6041225;DTXSID5068499;C3-H8-O3-S2;AKOS006227646;EN300-7280337;Q4634155

Chemical Property of 3-Mercapto-1-propanesulfonic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 101.55000
• Density: 1.411g/cm³
• LogP: 1.27490
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 155.99148646
• Heavy Atom Count: 8
• Complexity: 131

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CS)CS(=O)(=O)O

Technology Process of 3-Mercapto-1-propanesulfonic acid

There total 2 articles about 3-Mercapto-1-propanesulfonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

sodium 3-mercaptopropanesulfonate (17636-10-1) → 3-mercaptopropanesulfonic acid (49594-30-1)

Guidance literature:

With Dowex, HCR-W₂ ion exchange resin; In water;

DOI:10.1002/smll.200902218

Reference yield:

→ 3-mercaptopropanesulfonic acid (49594-30-1)

Guidance literature:

With sodium hydrogensulfide; water; das Natriumsalz entsteht;

Reference yield: 30.0%

3-mercaptopropanesulfonic acid (49594-30-1) + ((2S,3aS,4R,6R,6aS)-6-(6-(3-etylureido)-9H-purin-9-yl)-2-styryl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl 4-methylbenzenesulfonate (1024676-67-2) → 3-(((2S,3aS,4R,6S,6aR)-6-(6-(3-ethylureido)-9H-purin-9-yl)-2-styryltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylthio)propane-1-sulfonic acid (1024677-52-8)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; at 25 - 30 ℃; for 24h;

DOI:10.1016/j.bmcl.2008.01.038

upstream raw materials:

sodium 3-mercaptopropanesulfonate

Downstream raw materials:

2,2-bis(4-hydroxyphenyl)-5-chloropentane

2,2-bis(4-hydroxyphenyl)-6-chlorohexane

C₃₀H₂₆N₆O₁₃S₄

C₁₁H₁₀N₂O₃S₂

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