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1588441-34-2 | Benzenesulfinic acid, 4-methyl-, hydrate (1:1)
CAS No: 1588441-34-2 Catalog No: AG001QY8 MDL No:
Product Description
Catalog Number:
AG001QY8
Chemical Name:
Benzenesulfinic acid, 4-methyl-, hydrate (1:1)
CAS Number:
1588441-34-2
Molecular Formula:
C7H10O3S
Molecular Weight:
174.2175
IUPAC Name:
4-methylbenzenesulfinic acid;hydrate
InChI:
InChI=1S/C7H8O2S.H2O/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);1H2
InChI Key:
LCCBBKVHTKWUDB-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)O.O
Properties
Complexity:
128
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.035g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
174.214g/mol
Monoisotopic Mass:
174.035g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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