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3,3-dimethyl-1-(4-methylbenzenesulfonyl)butan-2-one

3,3-dimethyl-1-(4-methylbenzenesulfonyl)butan-2-one

CAS: 101268-22-8

Formula: C13H18O3S

SMILES: CC1=CC=C(C=C1)S(=O)(=O)CC(=O)C(C)(C)C

IUPAC: 3,3-dimethyl-1-(4-methylbenzenesulfonyl)butan-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

Composition: C (61.39%), H (7.13%), O (18.87%), S (12.60%)

Molar Mass: 254.34

Atom Count: 35

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 254.097665614
Formal Charge 0
FSP3 0.46
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey HQISUXUFXCVRIR-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 68.19
Topological Polar Surface Area 51.21
Polarizability 27.35
Ring Count 1
Rotatable Bond Count 4

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Purity LeadTime CAS PacketSize UnitPrice
90% <6 Days 101268-22-8 $241.50-$289.80$241.50$258.75$289.80
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