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159467-97-7 | 1,2-Benzenedicarboxylic acid, 4-sulfo-, 1,2-didodecyl ester
CAS No: 159467-97-7 Catalog No: AG001R3S MDL No:
Product Description
Catalog Number:
AG001R3S
Chemical Name:
1,2-Benzenedicarboxylic acid, 4-sulfo-, 1,2-didodecyl ester
CAS Number:
159467-97-7
Molecular Formula:
C32H54O7S
Molecular Weight:
582.8320
IUPAC Name:
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
InChI:
InChI=1S/C32H54O7S/c1-3-5-7-9-11-13-15-17-19-21-25-38-31(33)29-24-23-28(40(35,36)37)27-30(29)32(34)39-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27H,3-22,25-26H2,1-2H3,(H,35,36,37)
InChI Key:
XECWCTBVEXDTOV-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCCC)S(=O)(=O)O
Properties
Complexity:
747
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
582.359g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
582.837g/mol
Monoisotopic Mass:
582.359g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.5
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