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114513-43-8 | 1,2,3-Benzenetriol, methanesulfonate (9CI)
CAS No: 114513-43-8 Catalog No: AG000ELA MDL No:
Product Description
Catalog Number:
AG000ELA
Chemical Name:
1,2,3-Benzenetriol, methanesulfonate (9CI)
CAS Number:
114513-43-8
Molecular Formula:
C7H10O6S
Molecular Weight:
222.2157
IUPAC Name:
benzene-1,2,3-triol;methanesulfonic acid
InChI:
InChI=1S/C6H6O3.CH4O3S/c7-4-2-1-3-5(8)6(4)9;1-5(2,3)4/h1-3,7-9H;1H3,(H,2,3,4)
InChI Key:
KTNISUQDBOGEFU-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.Oc1c(O)cccc1O
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.02g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
222.211g/mol
Monoisotopic Mass:
222.02g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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