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14542-05-3 | Benzenesulfonic acid, 3-[[3-[4-(hexadecyloxy)phenyl]-1,3-dioxopropyl]amino]-, sodium salt (1:1)
CAS No: 14542-05-3 Catalog No: AG001D13 MDL No:
Product Description
Catalog Number:
AG001D13
Chemical Name:
Benzenesulfonic acid, 3-[[3-[4-(hexadecyloxy)phenyl]-1,3-dioxopropyl]amino]-, sodium salt (1:1)
CAS Number:
14542-05-3
Molecular Formula:
C31H44NNaO6S
Molecular Weight:
581.7389
IUPAC Name:
sodium;3-[[3-(4-hexadecoxyphenyl)-3-oxopropanoyl]amino]benzenesulfonate
InChI:
InChI=1S/C31H45NO6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-21-19-26(20-22-28)30(33)25-31(34)32-27-17-16-18-29(24-27)39(35,36)37;/h16-22,24H,2-15,23,25H2,1H3,(H,32,34)(H,35,36,37);/q;+1/p-1
InChI Key:
VASNKHYSFYDYEM-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)CC(=O)Nc1cccc(c1)S(=O)(=O)[O-].[Na+]
EC Number:
238-574-1
Properties
Complexity:
779
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
581.279g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
581.744g/mol
Monoisotopic Mass:
581.279g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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