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26405-77-6 | Benzenemethanesulfonic acid, 3,4-dihydroxy-α-[(methylamino)methyl]-
CAS No: 26405-77-6 Catalog No: AG002T3J MDL No:
Product Description
Catalog Number:
AG002T3J
Chemical Name:
Benzenemethanesulfonic acid, 3,4-dihydroxy-α-[(methylamino)methyl]-
CAS Number:
26405-77-6
Molecular Formula:
C9H13NO5S
Molecular Weight:
247.2682
IUPAC Name:
1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid
InChI:
InChI=1S/C9H13NO5S/c1-10-5-9(16(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3,(H,13,14,15)
InChI Key:
TYYGQMPOZGEFQL-UHFFFAOYSA-N
SMILES:
CNCC(S(=O)(=O)O)c1ccc(c(c1)O)O
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.051g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
247.265g/mol
Monoisotopic Mass:
247.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.1
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