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113541-83-6 | Heptanedioic acid, 4-formyl-4-[2-(phenylthio)ethyl]-, 1,7-dimethyl ester
CAS No: 113541-83-6 Catalog No: AG0008XN MDL No:
Product Description
Catalog Number:
AG0008XN
Chemical Name:
Heptanedioic acid, 4-formyl-4-[2-(phenylthio)ethyl]-, 1,7-dimethyl ester
CAS Number:
113541-83-6
Molecular Formula:
C18H24O5S
Molecular Weight:
352.4452
IUPAC Name:
dimethyl 4-formyl-4-(2-phenylsulfanylethyl)heptanedioate
InChI:
InChI=1S/C18H24O5S/c1-22-16(20)8-10-18(14-19,11-9-17(21)23-2)12-13-24-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
InChI Key:
PCEWTPHEKHMISF-UHFFFAOYSA-N
SMILES:
COC(=O)CCC(C=O)(CCC(=O)OC)CCSc1ccccc1
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.134g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.445g/mol
Monoisotopic Mass:
352.134g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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