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124109-56-4 | 1,2-Benzisothiazol-3(2H)-one, 2-(1-oxooctadecyl)-, 1,1-dioxide
CAS No: 124109-56-4 Catalog No: AG000LKN MDL No:
Product Description
Catalog Number:
AG000LKN
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-(1-oxooctadecyl)-, 1,1-dioxide
CAS Number:
124109-56-4
Molecular Formula:
C25H39NO4S
Molecular Weight:
449.6465
IUPAC Name:
2-octadecanoyl-1,1-dioxo-1,2-benzothiazol-3-one
InChI:
InChI=1S/C25H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(27)26-25(28)22-19-17-18-20-23(22)31(26,29)30/h17-20H,2-16,21H2,1H3
InChI Key:
CTGXWCPRYHBWNB-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC(=O)N1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.26g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
449.65g/mol
Monoisotopic Mass:
449.26g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
79.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8
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