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189942-98-1 | Benzenesulfonic acid, 2-amino-5-methyl-, hydrate (2:1)
CAS No: 189942-98-1 Catalog No: AG002E5U MDL No:
Product Description
Catalog Number:
AG002E5U
Chemical Name:
Benzenesulfonic acid, 2-amino-5-methyl-, hydrate (2:1)
CAS Number:
189942-98-1
Molecular Formula:
C14H20N2O7S2
Molecular Weight:
392.4478
IUPAC Name:
2-amino-5-methylbenzenesulfonic acid;hydrate
InChI:
InChI=1S/2C7H9NO3S.H2O/c2*1-5-2-3-6(8)7(4-5)12(9,10)11;/h2*2-4H,8H2,1H3,(H,9,10,11);1H2
InChI Key:
PLHPPNNGQAODID-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)S(=O)(=O)O)N.Cc1ccc(c(c1)S(=O)(=O)O)N.O
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.071g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
392.441g/mol
Monoisotopic Mass:
392.071g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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