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2591-09-5 | Benzothiazole, 2-(ethenylsulfonyl)- (9CI)
CAS No: 2591-09-5 Catalog No: AG00BLLY MDL No:MFCD12172400
Product Description
Catalog Number:
AG00BLLY
Chemical Name:
Benzothiazole, 2-(ethenylsulfonyl)- (9CI)
CAS Number:
2591-09-5
Molecular Formula:
C9H7NO2S2
Molecular Weight:
225.2874
MDL Number:
MFCD12172400
IUPAC Name:
2-ethenylsulfonyl-1,3-benzothiazole
InChI:
InChI=1S/C9H7NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h2-6H,1H2
InChI Key:
KQANLUPCSMZGHR-UHFFFAOYSA-N
SMILES:
C=CS(=O)(=O)c1nc2c(s1)cccc2
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.992g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.28g/mol
Monoisotopic Mass:
224.992g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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