6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid

C30H30F3NO7S2 — CID 67308660

About 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid

6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 67308660) has the molecular formula C30H30F3NO7S2 and a molecular weight of 637.70 g/mol. Its IUPAC name is 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 67308660
• Molecular Formula: C30H30F3NO7S2
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.14
• IUPAC Name: 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1cc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29NO5S2.C2HF3O2/c1-36(31,32)27-18-21(19-35-27)26-11-5-20-17-22(30)6-12-25(20)28(26)34-24-9-7-23(8-10-24)33-16-15-29-13-3-2-4-14-29;3-2(4,5)1(6)7/h5-12,17-19,30H,2-4,13-16H2,1H3;(H,6,7)
• InChIKey: WMHHBJXGNBKUSR-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid (CID 67308660) is 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1cc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is WMHHBJXGNBKUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S2.C2HF3O2/c1-36(31,32)27-18-21(19-35-27)26-11-5-20-17-22(30)6-12-25(20)28(26)34-24-9-7-23(8-10-24)33-16-15-29-13-3-2-4-14-29;3-2(4,5)1(6)7/h5-12,17-19,30H,2-4,13-16H2,1H3;(H,6,7).

What are the key properties of 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid?

6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 637.70 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-methylsulfonylthiophen-3-yl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67308660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).