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162215-96-5 | Butanedioic acid, 2-sulfo-, 1,4-bis(3-methylbutyl) ester
CAS No: 162215-96-5 Catalog No: AG001SWG MDL No:
Product Description
Catalog Number:
AG001SWG
Chemical Name:
Butanedioic acid, 2-sulfo-, 1,4-bis(3-methylbutyl) ester
CAS Number:
162215-96-5
Molecular Formula:
C14H26O7S
Molecular Weight:
338.4170
IUPAC Name:
1,4-bis(3-methylbutoxy)-1,4-dioxobutane-2-sulfonic acid
InChI:
InChI=1S/C14H26O7S/c1-10(2)5-7-20-13(15)9-12(22(17,18)19)14(16)21-8-6-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18,19)
InChI Key:
QORIJDZSLIMING-UHFFFAOYSA-N
SMILES:
CC(CCOC(=O)CC(S(=O)(=O)O)C(=O)OCCC(C)C)C
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.14g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.415g/mol
Monoisotopic Mass:
338.14g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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