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98480-05-8 | Benzaldehyde, 5-(1,1-dimethylethyl)-2-hydroxy-3-(methylsulfonyl)-
CAS No: 98480-05-8 Catalog No: AG0068BP MDL No:
Product Description
Catalog Number:
AG0068BP
Chemical Name:
Benzaldehyde, 5-(1,1-dimethylethyl)-2-hydroxy-3-(methylsulfonyl)-
CAS Number:
98480-05-8
Molecular Formula:
C12H16O4S
Molecular Weight:
256.3180
IUPAC Name:
5-tert-butyl-2-hydroxy-3-methylsulfonylbenzaldehyde
InChI:
InChI=1S/C12H16O4S/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)17(4,15)16/h5-7,14H,1-4H3
InChI Key:
BTHKCGBJZXVDOM-UHFFFAOYSA-N
SMILES:
O=Cc1cc(cc(c1O)S(=O)(=O)C)C(C)(C)C
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.077g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.316g/mol
Monoisotopic Mass:
256.077g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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