(s)-1-Phenylethanesulfonic acid

Base Information

• Chemical Name: (s)-1-Phenylethanesulfonic acid
• CAS No.: 86963-38-4
• Molecular Formula: C8H10O3S
• Molecular Weight: 186.232
• European Community (EC) Number: 694-499-8
• Nikkaji Number: J65.134F
• Mol file: 86963-38-4.mol

Synonyms:(s)-1-phenylethanesulfonic acid;86963-38-4;SCHEMBL3398714;[S,(?)]-1-Phenylethanesulfonic acid

Chemical Property of (s)-1-Phenylethanesulfonic acid

Chemical Property:

• PSA: 62.75000
• LogP: 2.71620
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.03506535
• Heavy Atom Count: 12
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)S(=O)(=O)O
• Isomeric SMILES: C[C@@H](C1=CC=CC=C1)S(=O)(=O)O

Technology Process of (s)-1-Phenylethanesulfonic acid

There total 12 articles about (s)-1-Phenylethanesulfonic 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: 98.0%

L-HPG*(-)-PES (86963-39-5) → (S)-(-)-1-phenylethanesulfonic acid (86963-38-4)

Guidance literature:

With ammonium hydroxide; In water; 60 deg C, 0.5 h, then 5 deg C, 2 h;

DOI:10.1248/cpb.37.883

Reference yield: 91.0%

thioacetic acid S-((S)-1-phenylethyl) ester (62258-06-4,67385-07-3,133098-85-8) → (S)-(-)-1-phenylethanesulfonic acid (86963-38-4)

Guidance literature:

With dihydrogen peroxide; acetic acid; at 60 ℃; for 2h;

DOI:10.1016/S0040-4039(00)74662-4

Reference yield: 27.0%

1-Phenylethanethiol (33877-11-1,33877-16-6,75081-57-1,6263-65-6) → (R)-1-phenylethanesulfonic acid (86963-40-8) + (S)-(-)-1-phenylethanesulfonic acid (86963-38-4)

Guidance literature:

1-Phenylethanethiol; With dihydrogen peroxide; In acetic acid; at 32 ℃;

With hydrogenchloride; N-(hydroxyphenyl)glycine; Heating;

DOI:10.1055/s-2003-40508

upstream raw materials:

thioacetic acid S-((S)-1-phenylethyl) ester

L-HPG*(-)-PES

1-Phenylethanethiol

1-Phenylethanol

Downstream raw materials:

(S)-1-Phenyl-ethanesulfonic acid; compound with (R)-2-amino-succinic acid 4-methyl ester

(S)-1-Phenyl-ethanesulfonic acid; compound with (S)-2-amino-succinic acid 4-methyl ester

(S)-1-Phenyl-ethanesulfonic acid methyl ester