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711012-56-5 | Benzothiazolium, 2-(4-formylphenyl)-3,5-dimethyl-, benzenesulfonate
CAS No: 711012-56-5 Catalog No: AG005OFW MDL No:
Product Description
Catalog Number:
AG005OFW
Chemical Name:
Benzothiazolium, 2-(4-formylphenyl)-3,5-dimethyl-, benzenesulfonate
CAS Number:
711012-56-5
Molecular Formula:
C22H19NO4S2
Molecular Weight:
425.5206
IUPAC Name:
benzenesulfonate;4-(3,5-dimethyl-1,3-benzothiazol-3-ium-2-yl)benzaldehyde
InChI:
InChI=1S/C16H14NOS.C6H6O3S/c1-11-3-8-15-14(9-11)17(2)16(19-15)13-6-4-12(10-18)5-7-13;7-10(8,9)6-4-2-1-3-5-6/h3-10H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChI Key:
OCWSBVVJNJKZBI-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)c1ccccc1.O=Cc1ccc(cc1)c1sc2c([n+]1C)cc(cc2)C
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.076g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.517g/mol
Monoisotopic Mass:
425.076g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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