2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene

C15H15F3O3S — CID 122503947

IUPAC2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene
SMILESCOc1ccc2cc(C(CS(C)(=O)=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C15H15F3O3S/c1-21-13-6-5-10-7-12(4-3-11(10)8-13)14(15(16,17)18)9-22(2,19)20/h3-8,14H,9H2,1-2H3
InChIKeyOIJZQGMQTXFOCN-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.54
Rot. Bonds4

About 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene

2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene (PubChem CID 122503947) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene.

Molecular Properties

Compound Name2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene
PubChem CID122503947
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Name2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene
SMILESCOc1ccc2cc(C(CS(C)(=O)=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C15H15F3O3S/c1-21-13-6-5-10-7-12(4-3-11(10)8-13)14(15(16,17)18)9-22(2,19)20/h3-8,14H,9H2,1-2H3
InChIKeyOIJZQGMQTXFOCN-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene?
The IUPAC name of 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene (CID 122503947) is 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene.
What is the SMILES notation for 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene?
The canonical SMILES for 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene is COc1ccc2cc(C(CS(C)(=O)=O)C(F)(F)F)ccc2c1.
What is the InChIKey of 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene?
The InChIKey is OIJZQGMQTXFOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-21-13-6-5-10-7-12(4-3-11(10)8-13)14(15(16,17)18)9-22(2,19)20/h3-8,14H,9H2,1-2H3.
What are the key properties of 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene?
2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene has a molecular weight of 332.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)naphthalene is sourced from PubChem (CID 122503947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).