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83747-19-7 | 1,2-Benzisothiazol-3(2H)-one, 2-pentyl-, 1,1-dioxide
CAS No: 83747-19-7 Catalog No: AG004X13 MDL No:
Product Description
Catalog Number:
AG004X13
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-pentyl-, 1,1-dioxide
CAS Number:
83747-19-7
Molecular Formula:
C12H15NO3S
Molecular Weight:
253.3174
IUPAC Name:
1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
InChI:
InChI=1S/C12H15NO3S/c1-2-3-6-9-13-12(14)10-7-4-5-8-11(10)17(13,15)16/h4-5,7-8H,2-3,6,9H2,1H3
InChI Key:
NBFHISOWVILQNO-UHFFFAOYSA-N
SMILES:
CCCCCN1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
385
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.077g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.316g/mol
Monoisotopic Mass:
253.077g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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