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155160-86-4 | 1,3-Benzenedicarboxylic acid, 5-sulfino-, 1,3-ditetradecyl ester, sodium salt (1:1)
CAS No: 155160-86-4 Catalog No: AG001NOF MDL No:
Product Description
Catalog Number:
AG001NOF
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-sulfino-, 1,3-ditetradecyl ester, sodium salt (1:1)
CAS Number:
155160-86-4
Molecular Formula:
C36H62NaO6S
Molecular Weight:
645.9287
IUPAC Name:
sodium;3,5-bis(tetradecoxycarbonyl)benzenesulfinate
InChI:
InChI=1S/C36H62O6S.Na/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);/q;+1/p-1
InChI Key:
XFTDZWCQVOEWCC-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCOC(=O)c1cc(cc(c1)S(=O)O)C(=O)OCCCCCCCCCCCCCC.[Na]
EC Number:
407-720-8
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
644.409g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
644.928g/mol
Monoisotopic Mass:
644.409g/mol
Rotatable Bond Count:
31
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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