8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid

C30H34F2NO3PS — CID 144562920

About 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid

8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid (PubChem CID 144562920) has the molecular formula C30H34F2NO3PS and a molecular weight of 557.64 g/mol. Its IUPAC name is 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid.

Molecular Properties

• Compound Name: 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid
• PubChem CID: 144562920
• Molecular Formula: C30H34F2NO3PS
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.20
• IUPAC Name: 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid
• SMILES: Cc1cc(OCC2(F)CCOCC2)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)C2CC2C3)c1.PS
• InChI: InChI=1S/C30H31F2NO3.H3PS/c1-18-9-24(36-17-30(32)5-7-34-8-6-30)10-19(2)29(18)20-3-4-27(31)23(11-20)16-35-28-14-22-12-21-13-25(21)26(22)15-33-28;1-2/h3-4,9-11,14-15,21,25H,5-8,12-13,16-17H2,1-2H3;2H,1H2
• InChIKey: GYVZQRZOCOHTLM-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 40.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid?

The IUPAC name of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid (CID 144562920) is 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid.

What is the SMILES notation for 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid?

The canonical SMILES for 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid is Cc1cc(OCC2(F)CCOCC2)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)C2CC2C3)c1.PS.

What is the InChIKey of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid?

The InChIKey is GYVZQRZOCOHTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2NO3.H3PS/c1-18-9-24(36-17-30(32)5-7-34-8-6-30)10-19(2)29(18)20-3-4-27(31)23(11-20)16-35-28-14-22-12-21-13-25(21)26(22)15-33-28;1-2/h3-4,9-11,14-15,21,25H,5-8,12-13,16-17H2,1-2H3;2H,1H2.

What are the key properties of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid?

8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid has a molecular weight of 557.64 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene;phosphinothious acid is sourced from PubChem (CID 144562920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).