(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate

C25H25BF3NO4S — CID 56651396

About (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate

(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate (PubChem CID 56651396) has the molecular formula C25H25BF3NO4S and a molecular weight of 503.35 g/mol. Its IUPAC name is (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
• PubChem CID: 56651396
• Molecular Formula: C25H25BF3NO4S
• Molecular Weight: 503.35 g/mol
• Exact Mass: 503.15
• IUPAC Name: (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
• SMILES: Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C24H24BNO.CHF3O3S/c1-19-11-8-9-16-22(19)25-26-18-10-17-23(26)24(27-25,20-12-4-2-5-13-20)21-14-6-3-7-15-21;2-1(3,4)8(5,6)7/h2-9,11-16,23H,10,17-18H2,1H3;(H,5,6,7)/t23-;/m0./s1
• InChIKey: MDWIZACRSGMCRA-BQAIUKQQSA-N
• XLogP: 2.76
• TPSA: 70.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?

The IUPAC name of (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate (CID 56651396) is (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate.

What is the SMILES notation for (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?

The canonical SMILES for (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate is Cc1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?

The InChIKey is MDWIZACRSGMCRA-BQAIUKQQSA-N. The full InChI is InChI=1S/C24H24BNO.CHF3O3S/c1-19-11-8-9-16-22(19)25-26-18-10-17-23(26)24(27-25,20-12-4-2-5-13-20)21-14-6-3-7-15-21;2-1(3,4)8(5,6)7/h2-9,11-16,23H,10,17-18H2,1H3;(H,5,6,7)/t23-;/m0./s1.

What are the key properties of (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate?

(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate has a molecular weight of 503.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate is sourced from PubChem (CID 56651396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).