(3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole

C32H24F3OP — CID 139044249

IUPAC(3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole
SMILESFC(F)(F)[C@@]1(c2ccccc2)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H24F3OP/c33-32(34,35)31(25-15-5-1-6-16-25)29-23-13-14-24-30(29)37(36-31,26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-24H/t31-/m0/s1
InChIKeyQEYCSBCWXJKTOI-HKBQPEDESA-N
MW512.51 g/mol
LogP6.59
Rot. Bonds4

About (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole

(3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole (PubChem CID 139044249) has the molecular formula C32H24F3OP and a molecular weight of 512.51 g/mol. Its IUPAC name is (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole.

Molecular Properties

Compound Name(3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole
PubChem CID139044249
Molecular FormulaC32H24F3OP
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name(3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole
SMILESFC(F)(F)[C@@]1(c2ccccc2)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H24F3OP/c33-32(34,35)31(25-15-5-1-6-16-25)29-23-13-14-24-30(29)37(36-31,26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-24H/t31-/m0/s1
InChIKeyQEYCSBCWXJKTOI-HKBQPEDESA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole?
The IUPAC name of (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole (CID 139044249) is (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole.
What is the SMILES notation for (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole?
The canonical SMILES for (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole is FC(F)(F)[C@@]1(c2ccccc2)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole?
The InChIKey is QEYCSBCWXJKTOI-HKBQPEDESA-N. The full InChI is InChI=1S/C32H24F3OP/c33-32(34,35)31(25-15-5-1-6-16-25)29-23-13-14-24-30(29)37(36-31,26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-24H/t31-/m0/s1.
What are the key properties of (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole?
(3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole has a molecular weight of 512.51 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,1,3-tetraphenyl-3-(trifluoromethyl)-2,1λ5-benzoxaphosphole is sourced from PubChem (CID 139044249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).