1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one

C18H20O3S — CID 94779610

IUPAC1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(S(=O)(=O)Cc2ccccc2C)cc1
InChIInChI=1S/C18H20O3S/c1-3-6-18(19)15-9-11-17(12-10-15)22(20,21)13-16-8-5-4-7-14(16)2/h4-5,7-12H,3,6,13H2,1-2H3
InChIKeyNKCYLILYHYRNAX-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.95
Rot. Bonds6

About 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one

1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one (PubChem CID 94779610) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one
PubChem CID94779610
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(S(=O)(=O)Cc2ccccc2C)cc1
InChIInChI=1S/C18H20O3S/c1-3-6-18(19)15-9-11-17(12-10-15)22(20,21)13-16-8-5-4-7-14(16)2/h4-5,7-12H,3,6,13H2,1-2H3
InChIKeyNKCYLILYHYRNAX-UHFFFAOYSA-N
XLogP3.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
1-phenylbutan-1-one
CID 10315
4-butanoyl-N-phenylbenzenesulfonamide
CID 82164605
4-ethylsulfonyl-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 51098556
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
1-phenylbutan-1-one;hydrobromide
CID 139638507
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one?
The IUPAC name of 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one (CID 94779610) is 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one is CCCC(=O)c1ccc(S(=O)(=O)Cc2ccccc2C)cc1.
What is the InChIKey of 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one?
The InChIKey is NKCYLILYHYRNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-6-18(19)15-9-11-17(12-10-15)22(20,21)13-16-8-5-4-7-14(16)2/h4-5,7-12H,3,6,13H2,1-2H3.
What are the key properties of 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one?
1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one has a molecular weight of 316.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one is sourced from PubChem (CID 94779610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).