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25991-38-2 | 6-Benzothiazolesulfonic acid, 2-(methylthio)-
CAS No: 25991-38-2 Catalog No: AG002RB4 MDL No:
Product Description
Catalog Number:
AG002RB4
Chemical Name:
6-Benzothiazolesulfonic acid, 2-(methylthio)-
CAS Number:
25991-38-2
Molecular Formula:
C8H7NO3S3
Molecular Weight:
261.3411
IUPAC Name:
2-methylsulfanyl-1,3-benzothiazole-6-sulfonic acid
InChI:
InChI=1S/C8H7NO3S3/c1-13-8-9-6-3-2-5(15(10,11)12)4-7(6)14-8/h2-4H,1H3,(H,10,11,12)
InChI Key:
ZOINTWMLIJDIQB-UHFFFAOYSA-N
SMILES:
CSc1nc2c(s1)cc(cc2)S(=O)(=O)O
NSC Number:
202638
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.959g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.328g/mol
Monoisotopic Mass:
260.959g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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