2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one

C17H16O3S — CID 11748583

IUPAC2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc(S(=O)(=O)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C17H16O3S/c1-12-6-9-14(10-7-12)21(19,20)16-11-8-13-4-2-3-5-15(13)17(16)18/h2-7,9-10,16H,8,11H2,1H3
InChIKeyIGRYPEZNXGXIOF-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.97
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one

2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 11748583) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID11748583
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc(S(=O)(=O)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C17H16O3S/c1-12-6-9-14(10-7-12)21(19,20)16-11-8-13-4-2-3-5-15(13)17(16)18/h2-7,9-10,16H,8,11H2,1H3
InChIKeyIGRYPEZNXGXIOF-UHFFFAOYSA-N
XLogP2.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one (CID 11748583) is 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc(S(=O)(=O)C2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IGRYPEZNXGXIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-12-6-9-14(10-7-12)21(19,20)16-11-8-13-4-2-3-5-15(13)17(16)18/h2-7,9-10,16H,8,11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one?
2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 300.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 11748583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).