3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one

C15H16O3S — CID 159692775

IUPAC3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
SMILESCC(=O)C(C)c1ccc2cc(S(C)(=O)=O)ccc2c1
InChIInChI=1S/C15H16O3S/c1-10(11(2)16)12-4-5-14-9-15(19(3,17)18)7-6-13(14)8-12/h4-10H,1-3H3
InChIKeyMWPWWNKBZCOYEX-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.94
Rot. Bonds3

About 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one

3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one (PubChem CID 159692775) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
PubChem CID159692775
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
SMILESCC(=O)C(C)c1ccc2cc(S(C)(=O)=O)ccc2c1
InChIInChI=1S/C15H16O3S/c1-10(11(2)16)12-4-5-14-9-15(19(3,17)18)7-6-13(14)8-12/h4-10H,1-3H3
InChIKeyMWPWWNKBZCOYEX-UHFFFAOYSA-N
XLogP2.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
6-(3-oxobutan-2-yl)naphthalene-2-carbaldehyde
CID 160659327
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
6-methylsulfonylnaphthalen-2-amine
CID 23423665
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
6-propan-2-ylnaphthalene-2-sulfonamide
CID 142387587
(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
CID 102017270
2-(6-acetylnaphthalen-2-yl)propanoic acid;azane
CID 173455437
2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
CID 129056888
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
3-[2,4-bis(methylsulfonyl)phenyl]-4-methylpentan-2-one
CID 63196753

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one?
The IUPAC name of 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one (CID 159692775) is 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one.
What is the SMILES notation for 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one?
The canonical SMILES for 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one is CC(=O)C(C)c1ccc2cc(S(C)(=O)=O)ccc2c1.
What is the InChIKey of 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one?
The InChIKey is MWPWWNKBZCOYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-10(11(2)16)12-4-5-14-9-15(19(3,17)18)7-6-13(14)8-12/h4-10H,1-3H3.
What are the key properties of 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one?
3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one has a molecular weight of 276.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one is sourced from PubChem (CID 159692775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).