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20727-33-7 | Butanedioic acid, 2-sulfo-, 1,4-bis(1-methylheptyl) ester, sodium salt (1:1)
CAS No: 20727-33-7 Catalog No: AG002IY2 MDL No:
Product Description
Catalog Number:
AG002IY2
Chemical Name:
Butanedioic acid, 2-sulfo-, 1,4-bis(1-methylheptyl) ester, sodium salt (1:1)
CAS Number:
20727-33-7
Molecular Formula:
C20H38NaO7S
Molecular Weight:
445.5663
IUPAC Name:
sodium;1,4-di(octan-2-yloxy)-1,4-dioxobutane-2-sulfonate
InChI:
InChI=1S/C20H38O7S.Na/c1-5-7-9-11-13-16(3)26-19(21)15-18(28(23,24)25)20(22)27-17(4)14-12-10-8-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChI Key:
HLLFAOOLQATURQ-UHFFFAOYSA-M
SMILES:
CCCCCCC(OC(=O)CC(S(=O)(=O)O)C(=O)OC(CCCCCC)C)C.[Na]
EC Number:
243-991-7
UNII:
20ZCN4FBUO
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.216g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
444.559g/mol
Monoisotopic Mass:
444.216g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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