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101268-22-8 | 2-Butanone, 3,3-dimethyl-1-[(4-methylphenyl)sulfonyl]-
CAS No: 101268-22-8 Catalog No: AG00043U MDL No:MFCD00026314
Product Description
Catalog Number:
AG00043U
Chemical Name:
2-Butanone, 3,3-dimethyl-1-[(4-methylphenyl)sulfonyl]-
CAS Number:
101268-22-8
Molecular Formula:
C13H18O3S
Molecular Weight:
254.3452
MDL Number:
MFCD00026314
IUPAC Name:
3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-one
InChI:
InChI=1S/C13H18O3S/c1-10-5-7-11(8-6-10)17(15,16)9-12(14)13(2,3)4/h5-8H,9H2,1-4H3
InChI Key:
HQISUXUFXCVRIR-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)CC(=O)C(C)(C)C
NSC Number:
100210
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.098g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.344g/mol
Monoisotopic Mass:
254.098g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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