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249617-82-1 | 1,3,6-Pyrenetrisulfonic acid, 8-[(aminothioxomethyl)amino]-
CAS No: 249617-82-1 Catalog No: AG002PZV MDL No:
Product Description
Catalog Number:
AG002PZV
Chemical Name:
1,3,6-Pyrenetrisulfonic acid, 8-[(aminothioxomethyl)amino]-
CAS Number:
249617-82-1
Molecular Formula:
C17H12N2O9S4
Molecular Weight:
516.5452
IUPAC Name:
8-(carbamothioylamino)pyrene-1,3,6-trisulfonic acid
InChI:
InChI=1S/C17H12N2O9S4/c18-17(29)19-11-5-12(30(20,21)22)8-3-4-10-14(32(26,27)28)6-13(31(23,24)25)9-2-1-7(11)15(8)16(9)10/h1-6H,(H3,18,19,29)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChI Key:
ODQGGCJOEALGPQ-UHFFFAOYSA-N
SMILES:
NC(=S)Nc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
515.943g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
516.528g/mol
Monoisotopic Mass:
515.943g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
258A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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