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100264-58-2 | 1-Benzothiopyrylium, 2-(4H-1-benzothiopyran-3-yl)-, perchlorate (9CI)
CAS No: 100264-58-2 Catalog No: AG0001FN MDL No:
Product Description
Catalog Number:
AG0001FN
Chemical Name:
1-Benzothiopyrylium, 2-(4H-1-benzothiopyran-3-yl)-, perchlorate (9CI)
CAS Number:
100264-58-2
Molecular Formula:
C18H15ClO4S2
Molecular Weight:
394.8923
IUPAC Name:
3-(2H-thiochromen-1-ium-2-yl)-4H-thiochromene;perchlorate
InChI:
InChI=1S/C18H14S2.ClHO4/c1-4-8-17-13(5-1)9-10-18(20-17)15-11-14-6-2-3-7-16(14)19-12-15;2-1(3,4)5/h1-10,12,18H,11H2;(H,2,3,4,5)
InChI Key:
RDGSYVGABNFHGH-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)CC(=CS2)C1C=Cc2c([SH+]1)cccc2.[O-][Cl](=O)(=O)=O
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.01g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
394.884g/mol
Monoisotopic Mass:
394.01g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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