bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide

C33H33Br2O3P — CID 160807676

IUPACbromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide
SMILESCBr.OCc1cccc(O)c1.Oc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C25H21OP.C7H8O2.CH3Br.BrH/c26-22-12-10-11-21(19-22)20-27(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;8-5-6-2-1-3-7(9)4-6;1-2;/h1-19H,20H2;1-4,8-9H,5H2;1H3;1H
InChIKeyXNTNQYHWACUPJR-UHFFFAOYSA-N
MW668.41 g/mol
LogP3.79
Rot. Bonds6

About bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide

bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide (PubChem CID 160807676) has the molecular formula C33H33Br2O3P and a molecular weight of 668.41 g/mol. Its IUPAC name is bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide.

Molecular Properties

Compound Namebromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide
PubChem CID160807676
Molecular FormulaC33H33Br2O3P
Molecular Weight668.41 g/mol
Exact Mass666.05
IUPAC Namebromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide
SMILESCBr.OCc1cccc(O)c1.Oc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C25H21OP.C7H8O2.CH3Br.BrH/c26-22-12-10-11-21(19-22)20-27(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;8-5-6-2-1-3-7(9)4-6;1-2;/h1-19H,20H2;1-4,8-9H,5H2;1H3;1H
InChIKeyXNTNQYHWACUPJR-UHFFFAOYSA-N
XLogP3.79
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.41
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide?
The IUPAC name of bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide (CID 160807676) is bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide.
What is the SMILES notation for bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide?
The canonical SMILES for bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide is CBr.OCc1cccc(O)c1.Oc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide?
The InChIKey is XNTNQYHWACUPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21OP.C7H8O2.CH3Br.BrH/c26-22-12-10-11-21(19-22)20-27(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;8-5-6-2-1-3-7(9)4-6;1-2;/h1-19H,20H2;1-4,8-9H,5H2;1H3;1H.
What are the key properties of bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide?
bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide has a molecular weight of 668.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide is sourced from PubChem (CID 160807676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).