1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate

C28H25F3NO4PS — CID 139037499

About 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate

1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate (PubChem CID 139037499) has the molecular formula C28H25F3NO4PS and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate
• PubChem CID: 139037499
• Molecular Formula: C28H25F3NO4PS
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.12
• IUPAC Name: 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate
• SMILES: COc1ccc(N2CC[P+](c3ccccc3)(c3ccccc3)c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C27H25NOP.CHF3O3S/c1-29-23-18-16-22(17-19-23)28-20-21-30(24-10-4-2-5-11-24,25-12-6-3-7-13-25)27-15-9-8-14-26(27)28;2-1(3,4)8(5,6)7/h2-19H,20-21H2,1H3;(H,5,6,7)/q+1;/p-1
• InChIKey: JYXXDOXNUULTPH-UHFFFAOYSA-M
• XLogP: 5.19
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate?

The IUPAC name of 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate (CID 139037499) is 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate.

What is the SMILES notation for 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate?

The canonical SMILES for 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate is COc1ccc(N2CC[P+](c3ccccc3)(c3ccccc3)c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate?

The InChIKey is JYXXDOXNUULTPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25NOP.CHF3O3S/c1-29-23-18-16-22(17-19-23)28-20-21-30(24-10-4-2-5-11-24,25-12-6-3-7-13-25)27-15-9-8-14-26(27)28;2-1(3,4)8(5,6)7/h2-19H,20-21H2,1H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate?

1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate has a molecular weight of 559.55 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139037499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).