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139308-33-1 | 3-Furancarboxylic acid, 2-[(phenylthio)methyl]-, methyl ester
CAS No: 139308-33-1 Catalog No: AG001AQ5 MDL No:
Product Description
Catalog Number:
AG001AQ5
Chemical Name:
3-Furancarboxylic acid, 2-[(phenylthio)methyl]-, methyl ester
CAS Number:
139308-33-1
Molecular Formula:
C13H12O3S
Molecular Weight:
248.2976
IUPAC Name:
methyl 2-(phenylsulfanylmethyl)furan-3-carboxylate
InChI:
InChI=1S/C13H12O3S/c1-15-13(14)11-7-8-16-12(11)9-17-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChI Key:
QASHQSARTYYJHF-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccoc1CSc1ccccc1
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.296g/mol
Monoisotopic Mass:
248.051g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
64.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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