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144361-59-1 | Benzoic acid, 3-[4-(methylthio)-2-oxo-2H-pyran-6-yl]-
CAS No: 144361-59-1 Catalog No: AG001JEG MDL No:
Product Description
Catalog Number:
AG001JEG
Chemical Name:
Benzoic acid, 3-[4-(methylthio)-2-oxo-2H-pyran-6-yl]-
CAS Number:
144361-59-1
Molecular Formula:
C13H10O4S
Molecular Weight:
262.2811
IUPAC Name:
3-(4-methylsulfanyl-6-oxopyran-2-yl)benzoic acid
InChI:
InChI=1S/C13H10O4S/c1-18-10-6-11(17-12(14)7-10)8-3-2-4-9(5-8)13(15)16/h2-7H,1H3,(H,15,16)
InChI Key:
MXPLFLOBYIMSRZ-UHFFFAOYSA-N
SMILES:
CSc1cc(=O)oc(c1)c1cccc(c1)C(=O)O
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.03g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.279g/mol
Monoisotopic Mass:
262.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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