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88357-03-3 | 2-Propanone, 1-[4-[(1,1-dimethylethyl)sulfonyl]phenyl]-
CAS No: 88357-03-3 Catalog No: AG0046HN MDL No:
Product Description
Catalog Number:
AG0046HN
Chemical Name:
2-Propanone, 1-[4-[(1,1-dimethylethyl)sulfonyl]phenyl]-
CAS Number:
88357-03-3
Molecular Formula:
C13H18O3S
Molecular Weight:
254.3452
IUPAC Name:
1-(4-tert-butylsulfonylphenyl)propan-2-one
InChI:
InChI=1S/C13H18O3S/c1-10(14)9-11-5-7-12(8-6-11)17(15,16)13(2,3)4/h5-8H,9H2,1-4H3
InChI Key:
TVJBUWXIPBRFFQ-UHFFFAOYSA-N
SMILES:
CC(=O)Cc1ccc(cc1)S(=O)(=O)C(C)(C)C
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:
1.8
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