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189207-49-6 | Benzoic acid, 4-[(2-carboxyethyl)thio]-2,5-dimethyl-, 1-ethyl ester
CAS No: 189207-49-6 Catalog No: AG002I23 MDL No:
Product Description
Catalog Number:
AG002I23
Chemical Name:
Benzoic acid, 4-[(2-carboxyethyl)thio]-2,5-dimethyl-, 1-ethyl ester
CAS Number:
189207-49-6
Molecular Formula:
C14H18O4S
Molecular Weight:
282.3553
IUPAC Name:
3-(4-ethoxycarbonyl-2,5-dimethylphenyl)sulfanylpropanoic acid
InChI:
InChI=1S/C14H18O4S/c1-4-18-14(17)11-7-10(3)12(8-9(11)2)19-6-5-13(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
InChI Key:
JNHGHAPWMZHORH-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(C)c(cc1C)SCCC(=O)O
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.093g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.354g/mol
Monoisotopic Mass:
282.093g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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