5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid

C26H28F3NO6S — CID 154608813

About 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid

5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 154608813) has the molecular formula C26H28F3NO6S and a molecular weight of 539.57 g/mol. Its IUPAC name is 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
• PubChem CID: 154608813
• Molecular Formula: C26H28F3NO6S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.16
• IUPAC Name: 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
• SMILES: C=Cc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1
• InChI: InChI=1S/C26H28F3NO6S/c1-2-17-3-7-23-19(13-17)4-5-20(15-26(27,28)29)30(23)37(33,34)21-6-8-24(22(14-21)25(31)32)36-16-18-9-11-35-12-10-18/h2-3,6-8,13-14,18,20H,1,4-5,9-12,15-16H2,(H,31,32)/t20-/m0/s1
• InChIKey: SBAOBRCEBGRLTQ-FQEVSTJZSA-N
• XLogP: 5.30
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

The IUPAC name of 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid (CID 154608813) is 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid.

What is the SMILES notation for 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

The canonical SMILES for 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid is C=Cc1ccc2c(c1)CC[C@@H](CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)O)c1.

What is the InChIKey of 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

The InChIKey is SBAOBRCEBGRLTQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28F3NO6S/c1-2-17-3-7-23-19(13-17)4-5-20(15-26(27,28)29)30(23)37(33,34)21-6-8-24(22(14-21)25(31)32)36-16-18-9-11-35-12-10-18/h2-3,6-8,13-14,18,20H,1,4-5,9-12,15-16H2,(H,31,32)/t20-/m0/s1.

What are the key properties of 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid?

5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 539.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 154608813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).