6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one

C18H18O4S — CID 68518784

IUPAC6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(c1ccc(S(C)(=O)=O)cc1)C2=O
InChIInChI=1S/C18H18O4S/c1-22-14-6-10-17-13(11-14)5-9-16(18(17)19)12-3-7-15(8-4-12)23(2,20)21/h3-4,6-8,10-11,16H,5,9H2,1-2H3
InChIKeyVYQOENFRGDHFSB-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.01
Rot. Bonds3

About 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one

6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 68518784) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID68518784
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(c1ccc(S(C)(=O)=O)cc1)C2=O
InChIInChI=1S/C18H18O4S/c1-22-14-6-10-17-13(11-14)5-9-16(18(17)19)12-3-7-15(8-4-12)23(2,20)21/h3-4,6-8,10-11,16H,5,9H2,1-2H3
InChIKeyVYQOENFRGDHFSB-UHFFFAOYSA-N
XLogP3.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1,3-Diarylprop-2-yn-1-one, 17c
CID 11523431
1,3-Diarylprop-2-yn-1-one, 13n
CID 11653094
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
1,3-Diarylprop-2-yn-1-one, 13j
CID 11370434
1,3-Diarylprop-2-yn-1-one, 13l
CID 11659658
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
1-(4-Hydroxyphenyl)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 2888409
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
1-(3,4-Dimethoxyphenyl)-3-tosylpropan-1-one
CID 4127777
6-methoxy-2-(2-methylbenzyl)-3,4-dihydro-2H-naphthalen-1-one
CID 11231328

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one (CID 68518784) is 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one is COc1ccc2c(c1)CCC(c1ccc(S(C)(=O)=O)cc1)C2=O.
What is the InChIKey of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is VYQOENFRGDHFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-22-14-6-10-17-13(11-14)5-9-16(18(17)19)12-3-7-15(8-4-12)23(2,20)21/h3-4,6-8,10-11,16H,5,9H2,1-2H3.
What are the key properties of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one?
6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 330.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methylsulfonylphenyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 68518784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).