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113419-84-4 | Acetic acid, 2-[[3-chloro-4-(methylsulfonyl)phenyl]thio]-
CAS No: 113419-84-4 Catalog No: AG0008II MDL No:
Product Description
Catalog Number:
AG0008II
Chemical Name:
Acetic acid, 2-[[3-chloro-4-(methylsulfonyl)phenyl]thio]-
CAS Number:
113419-84-4
Molecular Formula:
C9H9ClO4S2
Molecular Weight:
280.7484
IUPAC Name:
2-(3-chloro-4-methylsulfonylphenyl)sulfanylacetic acid
InChI:
InChI=1S/C9H9ClO4S2/c1-16(13,14)8-3-2-6(4-7(8)10)15-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChI Key:
OGTBUXNSOLQKPC-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1ccc(c(c1)Cl)S(=O)(=O)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.963g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.737g/mol
Monoisotopic Mass:
279.963g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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