4-(naphthalen-1-ylmethylsulfonyl)butan-2-one

C15H16O3S — CID 83970878

IUPAC4-(naphthalen-1-ylmethylsulfonyl)butan-2-one
SMILESCC(=O)CCS(=O)(=O)Cc1cccc2ccccc12
InChIInChI=1S/C15H16O3S/c1-12(16)9-10-19(17,18)11-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,9-11H2,1H3
InChIKeyFUKHBCIGJSDEIB-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.73
Rot. Bonds5

About 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one

4-(naphthalen-1-ylmethylsulfonyl)butan-2-one (PubChem CID 83970878) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethylsulfonyl)butan-2-one
PubChem CID83970878
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name4-(naphthalen-1-ylmethylsulfonyl)butan-2-one
SMILESCC(=O)CCS(=O)(=O)Cc1cccc2ccccc12
InChIInChI=1S/C15H16O3S/c1-12(16)9-10-19(17,18)11-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,9-11H2,1H3
InChIKeyFUKHBCIGJSDEIB-UHFFFAOYSA-N
XLogP2.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol
CID 167770478
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077
N-(naphthalen-1-ylmethyl)-4-oxopentanamide
CID 62063999
azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
CID 11767886
2-(naphthalen-1-ylmethylsulfonyl)propanoic acid
CID 24690694
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
1-naphthalen-1-ylpentane-2,4-dione
CID 54264117
5-methylsulfonyl-1-naphthalen-1-ylpentan-2-one
CID 105084239
(Z)-4-methyl-5-naphthalen-1-ylpent-3-en-2-one
CID 102021850
acetic acid;1-(2-bromoethyl)naphthalene
CID 174648093
3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid
CID 21310991
5-methyl-6-naphthalen-1-ylhex-4-en-2-one
CID 90716108

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one?
The IUPAC name of 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one (CID 83970878) is 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one.
What is the SMILES notation for 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one?
The canonical SMILES for 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one is CC(=O)CCS(=O)(=O)Cc1cccc2ccccc12.
What is the InChIKey of 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one?
The InChIKey is FUKHBCIGJSDEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-12(16)9-10-19(17,18)11-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,9-11H2,1H3.
What are the key properties of 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one?
4-(naphthalen-1-ylmethylsulfonyl)butan-2-one has a molecular weight of 276.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethylsulfonyl)butan-2-one is sourced from PubChem (CID 83970878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).