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Home > Aldehydes > 1190013-02-5
1190013-02-5 | Benzeneacetaldehyde, 4-(methylsulfonyl)-α-oxo-, hydrate (1:1)
CAS No: 1190013-02-5 Catalog No: AG000P0Z MDL No:MFCD08705882
Product Description
Catalog Number:
AG000P0Z
Chemical Name:
Benzeneacetaldehyde, 4-(methylsulfonyl)-α-oxo-, hydrate (1:1)
CAS Number:
1190013-02-5
Molecular Formula:
C9H10O5S
Molecular Weight:
230.2377
MDL Number:
MFCD08705882
IUPAC Name:
2-(4-methylsulfonylphenyl)-2-oxoacetaldehyde;hydrate
InChI:
InChI=1S/C9H8O4S.H2O/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10;/h2-6H,1H3;1H2
InChI Key:
XCTVIFKEXWVJCV-UHFFFAOYSA-N
SMILES:
O=CC(=O)c1ccc(cc1)S(=O)(=O)C.O
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.025g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.234g/mol
Monoisotopic Mass:
230.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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