[(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate

C17H13F6NO6S2 — CID 129278309

About [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate

[(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate (PubChem CID 129278309) has the molecular formula C17H13F6NO6S2 and a molecular weight of 505.41 g/mol. Its IUPAC name is [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate
• PubChem CID: 129278309
• Molecular Formula: C17H13F6NO6S2
• Molecular Weight: 505.41 g/mol
• Exact Mass: 505.01
• IUPAC Name: [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H](O)Cc2ccc(OS(=O)(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C17H13F6NO6S2/c18-16(19,20)11-2-1-3-14(7-11)31(26,27)24-9-12(25)6-10-4-5-13(8-15(10)24)30-32(28,29)17(21,22)23/h1-5,7-8,12,25H,6,9H2/t12-/m0/s1
• InChIKey: UPMXAFHWBVCFQS-LBPRGKRZSA-N
• XLogP: 3.05
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate?

The IUPAC name of [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate (CID 129278309) is [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate?

The canonical SMILES for [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate is O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H](O)Cc2ccc(OS(=O)(=O)C(F)(F)F)cc21.

What is the InChIKey of [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate?

The InChIKey is UPMXAFHWBVCFQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13F6NO6S2/c18-16(19,20)11-2-1-3-14(7-11)31(26,27)24-9-12(25)6-10-4-5-13(8-15(10)24)30-32(28,29)17(21,22)23/h1-5,7-8,12,25H,6,9H2/t12-/m0/s1.

What are the key properties of [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate?

[(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 505.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129278309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).