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189944-94-3 | Benzenesulfonic acid, 4-methyl-, hydrate (2:3)
CAS No: 189944-94-3 Catalog No: AG002E5Q MDL No:
Product Description
Catalog Number:
AG002E5Q
Chemical Name:
Benzenesulfonic acid, 4-methyl-, hydrate (2:3)
CAS Number:
189944-94-3
Molecular Formula:
C14H22O9S2
Molecular Weight:
398.4491
IUPAC Name:
4-methylbenzenesulfonic acid;trihydrate
InChI:
InChI=1S/2C7H8O3S.3H2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;;;/h2*2-5H,1H3,(H,8,9,10);3*1H2
InChI Key:
UBKVOSUFZCTEQQ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.O.O.O
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.071g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
398.441g/mol
Monoisotopic Mass:
398.071g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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