(chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide

C31H25BrClOP — CID 88775751

IUPAC(chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide
SMILESClC(Oc1ccccc1)(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C31H25ClOP.BrH/c32-31(26-16-6-1-7-17-26,33-27-18-8-2-9-19-27)34(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30;/h1-25H;1H/q+1;/p-1
InChIKeyBVKVMZIOJOIDRT-UHFFFAOYSA-M
MW559.87 g/mol
LogP4.11
Rot. Bonds7

About (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide

(chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide (PubChem CID 88775751) has the molecular formula C31H25BrClOP and a molecular weight of 559.87 g/mol. Its IUPAC name is (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide
PubChem CID88775751
Molecular FormulaC31H25BrClOP
Molecular Weight559.87 g/mol
Exact Mass558.05
IUPAC Name(chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide
SMILESClC(Oc1ccccc1)(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C31H25ClOP.BrH/c32-31(26-16-6-1-7-17-26,33-27-18-8-2-9-19-27)34(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30;/h1-25H;1H/q+1;/p-1
InChIKeyBVKVMZIOJOIDRT-UHFFFAOYSA-M
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.87
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide?
The IUPAC name of (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide (CID 88775751) is (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide.
What is the SMILES notation for (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide?
The canonical SMILES for (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide is ClC(Oc1ccccc1)(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide?
The InChIKey is BVKVMZIOJOIDRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H25ClOP.BrH/c32-31(26-16-6-1-7-17-26,33-27-18-8-2-9-19-27)34(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30;/h1-25H;1H/q+1;/p-1.
What are the key properties of (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide?
(chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide has a molecular weight of 559.87 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (chloro-phenoxy-phenylmethyl)-triphenylphosphanium bromide is sourced from PubChem (CID 88775751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).