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90012-38-7 | 1,2-Benzisothiazol-3(2H)-one, 2-(1-oxotetradecyl)-, 1,1-dioxide
CAS No: 90012-38-7 Catalog No: AG006M5O MDL No:
Product Description
Catalog Number:
AG006M5O
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-(1-oxotetradecyl)-, 1,1-dioxide
CAS Number:
90012-38-7
Molecular Formula:
C21H31NO4S
Molecular Weight:
393.5401
IUPAC Name:
1,1-dioxo-2-tetradecanoyl-1,2-benzothiazol-3-one
InChI:
InChI=1S/C21H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(23)22-21(24)18-15-13-14-16-19(18)27(22,25)26/h13-16H,2-12,17H2,1H3
InChI Key:
RJMBZAKPHAIMEI-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCC(=O)N1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.197g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.542g/mol
Monoisotopic Mass:
393.197g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
79.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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