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74367-17-2 | 2,6,10,14-Hexadecatetraenoicacid, 3,7,11,15-tetramethyl-9-(phenylsulfonyl)-, methyl ester, (E,E,E)- (9CI)
CAS No: 74367-17-2 Catalog No: AG005LPX MDL No:
Product Description
Catalog Number:
AG005LPX
Chemical Name:
2,6,10,14-Hexadecatetraenoicacid, 3,7,11,15-tetramethyl-9-(phenylsulfonyl)-, methyl ester, (E,E,E)- (9CI)
CAS Number:
74367-17-2
Molecular Formula:
C27H38O4S
Molecular Weight:
458.6532
IUPAC Name:
methyl 9-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
InChI:
InChI=1S/C27H38O4S/c1-21(2)12-10-13-22(3)18-26(32(29,30)25-16-8-7-9-17-25)19-23(4)14-11-15-24(5)20-27(28)31-6/h7-9,12,14,16-18,20,26H,10-11,13,15,19H2,1-6H3
InChI Key:
HMFVXJVBBCCPTR-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C(/CC/C=C(/CC(S(=O)(=O)c1ccccc1)/C=C(/CCC=C(C)C)\C)\C)\C
Properties
Complexity:
812
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
458.249g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
458.657g/mol
Monoisotopic Mass:
458.249g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
3
XLogP3:
7.6
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