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141915-64-2 | 1,3-Benzenedicarboxylic acid, 5-sulfino-, 1,3-ditetradecyl ester
CAS No: 141915-64-2 Catalog No: AG001HDR MDL No:
Product Description
Catalog Number:
AG001HDR
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-sulfino-, 1,3-ditetradecyl ester
CAS Number:
141915-64-2
Molecular Formula:
C36H62O6S
Molecular Weight:
622.9389
IUPAC Name:
3,5-bis(tetradecoxycarbonyl)benzenesulfinic acid
InChI:
InChI=1S/C36H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3,(H,39,40)
InChI Key:
VYKYDOPQYQKXDS-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCOC(=O)c1cc(cc(c1)S(=O)O)C(=O)OCCCCCCCCCCCCCC
EC Number:
407-990-7
Properties
Complexity:
649
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
622.427g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
622.946g/mol
Monoisotopic Mass:
622.427g/mol
Rotatable Bond Count:
31
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.2
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