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127-38-8 | Butanedioic acid, 2-sulfo-, 1,4-bis(2-methylpentyl) ester, sodium salt (1:1)
CAS No: 127-38-8 Catalog No: AG000WIZ MDL No:
Product Description
Catalog Number:
AG000WIZ
Chemical Name:
Butanedioic acid, 2-sulfo-, 1,4-bis(2-methylpentyl) ester, sodium salt (1:1)
CAS Number:
127-38-8
Molecular Formula:
C16H30NaO7S
Molecular Weight:
389.4600
IUPAC Name:
sodium;1,4-bis(2-methylpentoxy)-1,4-dioxobutane-2-sulfonate
InChI:
InChI=1S/C16H30O7S.Na/c1-5-7-12(3)10-22-15(17)9-14(24(19,20)21)16(18)23-11-13(4)8-6-2;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1
InChI Key:
QTGATPJBZFHQSF-UHFFFAOYSA-M
SMILES:
CCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCC)C)C.[Na]
EC Number:
204-837-4
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.153g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.451g/mol
Monoisotopic Mass:
388.153g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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