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33963-58-5

33963-58-5 | 4-Methanesulfinylbenzoic acid

CAS No: 33963-58-5 Catalog No: AG0038TF MDL No:MFCD06655321

Product Description

Catalog Number:
AG0038TF
Chemical Name:
4-Methanesulfinylbenzoic acid
CAS Number:
33963-58-5
Molecular Formula:
C8H8O3S
Molecular Weight:
184.2123
MDL Number:
MFCD06655321
IUPAC Name:
4-methylsulfinylbenzoic acid
InChI:
InChI=1S/C8H8O3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key:
DTKRTQFUPNGBLZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)S(=O)C

Properties

Complexity:
195  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.019g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
184.209g/mol
Monoisotopic Mass:
184.019g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
73.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3  

Literature

Title Journal
Sulfoxide stretching mode as a structural reporter via dual-frequency two-dimensional infrared spectroscopy. The Journal of chemical physics 20101014

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