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3176-77-0 | 2-METHYL-1-(3-SULFOPROPYL)NAPHTHO[1,2-D]THIAZOLIUM INNER SALT
CAS No: 3176-77-0 Catalog No: AG003HKT MDL No:
Product Description
Catalog Number:
AG003HKT
Chemical Name:
2-METHYL-1-(3-SULFOPROPYL)NAPHTHO[1,2-D]THIAZOLIUM INNER SALT
CAS Number:
3176-77-0
IUPAC Name:
3-(2-methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate
InChI:
InChI=1S/C15H15NO3S2/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11/h2-3,5-8H,4,9-10H2,1H3
InChI Key:
DTCXTTJRDSLBBR-UHFFFAOYSA-N
EC Number:
221-646-1
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.049g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.409g/mol
Monoisotopic Mass:
321.049g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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