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88939-64-4 | Benzoic acid, 2-(1,3-dithian-2-yl)-4-methoxy-, methyl ester
CAS No: 88939-64-4 Catalog No: AG0047ZQ MDL No:
Product Description
Catalog Number:
AG0047ZQ
Chemical Name:
Benzoic acid, 2-(1,3-dithian-2-yl)-4-methoxy-, methyl ester
CAS Number:
88939-64-4
Molecular Formula:
C13H16O3S2
Molecular Weight:
284.3943
IUPAC Name:
methyl 2-(1,3-dithian-2-yl)-4-methoxybenzoate
InChI:
InChI=1S/C13H16O3S2/c1-15-9-4-5-10(12(14)16-2)11(8-9)13-17-6-3-7-18-13/h4-5,8,13H,3,6-7H2,1-2H3
InChI Key:
GCXGPLNAZZMALQ-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1)C1SCCCS1)C(=O)OC
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.054g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
284.388g/mol
Monoisotopic Mass:
284.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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