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872674-36-7 | Benzoic acid, 4-[2-[(2,2-diethoxyethyl)thio]ethyl]-, methyl ester
CAS No: 872674-36-7 Catalog No: AG004I9Z MDL No:
Product Description
Catalog Number:
AG004I9Z
Chemical Name:
Benzoic acid, 4-[2-[(2,2-diethoxyethyl)thio]ethyl]-, methyl ester
CAS Number:
872674-36-7
Molecular Formula:
C16H24O4S
Molecular Weight:
312.4244
IUPAC Name:
methyl 4-[2-(2,2-diethoxyethylsulfanyl)ethyl]benzoate
InChI:
InChI=1S/C16H24O4S/c1-4-19-15(20-5-2)12-21-11-10-13-6-8-14(9-7-13)16(17)18-3/h6-9,15H,4-5,10-12H2,1-3H3
InChI Key:
HFGGFQLCHQKUDH-UHFFFAOYSA-N
SMILES:
CCOC(OCC)CSCCc1ccc(cc1)C(=O)OC
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.14g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
312.424g/mol
Monoisotopic Mass:
312.14g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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