3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium

C15H16OP+ — CID 167298120

IUPAC3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium
SMILESC[P+]1(C)COc2cccc(-c3ccccc3)c21
InChIInChI=1S/C15H16OP/c1-17(2)11-16-14-10-6-9-13(15(14)17)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3/q+1
InChIKeyXKYMGPNHNOKJEF-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.61
Rot. Bonds1

About 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium

3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium (PubChem CID 167298120) has the molecular formula C15H16OP+ and a molecular weight of 243.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium
PubChem CID167298120
Molecular FormulaC15H16OP+
Molecular Weight243.27 g/mol
Exact Mass243.09
IUPAC Name3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium
SMILESC[P+]1(C)COc2cccc(-c3ccccc3)c21
InChIInChI=1S/C15H16OP/c1-17(2)11-16-14-10-6-9-13(15(14)17)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3/q+1
InChIKeyXKYMGPNHNOKJEF-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.61
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 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium?
The IUPAC name of 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium (CID 167298120) is 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium.
What is the SMILES notation for 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium?
The canonical SMILES for 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium is C[P+]1(C)COc2cccc(-c3ccccc3)c21.
What is the InChIKey of 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium?
The InChIKey is XKYMGPNHNOKJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OP/c1-17(2)11-16-14-10-6-9-13(15(14)17)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium?
3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium has a molecular weight of 243.27 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium is sourced from PubChem (CID 167298120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).