6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C18H20O4S — CID 141081401

IUPAC6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=CC=C2C(=O)C(c3ccc(S(C)(=O)=O)cc3)CCC2C1
InChIInChI=1S/C18H20O4S/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/h3-4,6-8,10,13,16H,5,9,11H2,1-2H3
InChIKeyAOMWRSSZICBGGK-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.01
Rot. Bonds3

About 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 141081401) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID141081401
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=CC=C2C(=O)C(c3ccc(S(C)(=O)=O)cc3)CCC2C1
InChIInChI=1S/C18H20O4S/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/h3-4,6-8,10,13,16H,5,9,11H2,1-2H3
InChIKeyAOMWRSSZICBGGK-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 ≤ 500332.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 141081401) is 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is COC1=CC=C2C(=O)C(c3ccc(S(C)(=O)=O)cc3)CCC2C1.
What is the InChIKey of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is AOMWRSSZICBGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/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/h3-4,6-8,10,13,16H,5,9,11H2,1-2H3.
What are the key properties of 6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
6-methoxy-2-(4-methylsulfonylphenyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 332.42 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)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 141081401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).