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29401-60-3 | 6-Benzothiazolesulfonic acid, 2,3-dihydro-2-thioxo-
CAS No: 29401-60-3 Catalog No: AG002Y9M MDL No:
Product Description
Catalog Number:
AG002Y9M
Chemical Name:
6-Benzothiazolesulfonic acid, 2,3-dihydro-2-thioxo-
CAS Number:
29401-60-3
Molecular Formula:
C7H5NO3S3
Molecular Weight:
247.3145
IUPAC Name:
2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid
InChI:
InChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11)
InChI Key:
BQWXNGQUOGGJAU-UHFFFAOYSA-N
SMILES:
S=c1[nH]c2c(s1)cc(cc2)S(=O)(=O)O
EC Number:
249-607-4
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.943g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.301g/mol
Monoisotopic Mass:
246.943g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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