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90012-36-5 | 2-hexyl-1,2-benzothiazol-3(2h)-one 1,1-dioxide
CAS No: 90012-36-5 Catalog No: AG006M5Q MDL No:
Product Description
Catalog Number:
AG006M5Q
Chemical Name:
2-hexyl-1,2-benzothiazol-3(2h)-one 1,1-dioxide
CAS Number:
90012-36-5
Molecular Formula:
C13H17NO3S
Molecular Weight:
267.3440
IUPAC Name:
2-hexyl-1,1-dioxo-1,2-benzothiazol-3-one
InChI:
InChI=1S/C13H17NO3S/c1-2-3-4-7-10-14-13(15)11-8-5-6-9-12(11)18(14,16)17/h5-6,8-9H,2-4,7,10H2,1H3
InChI Key:
FMVUXFJPDXGGOX-UHFFFAOYSA-N
SMILES:
CCCCCCN1C(=O)c2c(S1(=O)=O)cccc2
NSC Number:
45119
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.093g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.343g/mol
Monoisotopic Mass:
267.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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