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121904-18-5 | Butanedioic acid, 2-(phenylthio)-, 4-(1,1-dimethylethyl) 1-ethyl ester
CAS No: 121904-18-5 Catalog No: AG0016DX MDL No:
Product Description
Catalog Number:
AG0016DX
Chemical Name:
Butanedioic acid, 2-(phenylthio)-, 4-(1,1-dimethylethyl) 1-ethyl ester
CAS Number:
121904-18-5
Molecular Formula:
C16H22O4S
Molecular Weight:
310.4085
IUPAC Name:
4-O-tert-butyl 1-O-ethyl 2-phenylsulfanylbutanedioate
InChI:
InChI=1S/C16H22O4S/c1-5-19-15(18)13(11-14(17)20-16(2,3)4)21-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3
InChI Key:
PJBBMWRZZODGGD-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(Sc1ccccc1)CC(=O)OC(C)(C)C
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.124g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
310.408g/mol
Monoisotopic Mass:
310.124g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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