(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium

C26H23BrO2P+ — CID 86655560

IUPAC(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium
SMILESCOc1ccc(Br)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C26H22BrO2P/c1-29-25-18-17-24(27)23(26(25)28)19-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,19H2,1H3/p+1
InChIKeyAOWBLOFVXNBZPY-UHFFFAOYSA-O
MW478.35 g/mol
LogP5.66
Rot. Bonds6

About (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium

(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium (PubChem CID 86655560) has the molecular formula C26H23BrO2P+ and a molecular weight of 478.35 g/mol. Its IUPAC name is (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium
PubChem CID86655560
Molecular FormulaC26H23BrO2P+
Molecular Weight478.35 g/mol
Exact Mass477.06
IUPAC Name(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium
SMILESCOc1ccc(Br)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C26H22BrO2P/c1-29-25-18-17-24(27)23(26(25)28)19-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,19H2,1H3/p+1
InChIKeyAOWBLOFVXNBZPY-UHFFFAOYSA-O
XLogP5.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151
(2,6-dibromo-4-methoxy-3-methylphenyl)methyl-triphenylphosphanium chloride
CID 88763718
(2,6-dichloro-3-methoxyphenyl)methyl-triphenylphosphanium
CID 87899067
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
(2-amino-6-methoxyphenyl)methyl-triphenylphosphanium
CID 10227540
3-bromo-6-methoxy-2-(3-methylbut-2-enyl)phenol
CID 171049127
3-bromo-2-[3-(dimethylamino)propyl]-6-methoxyphenol
CID 170865361
3-bromo-2-[(1-hydroxycyclopropyl)methyl]-6-methoxyphenol
CID 117434988
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
CID 86735157
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;hydrochloride
CID 126958760

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium?
The IUPAC name of (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium (CID 86655560) is (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium is COc1ccc(Br)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium?
The InChIKey is AOWBLOFVXNBZPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22BrO2P/c1-29-25-18-17-24(27)23(26(25)28)19-30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,19H2,1H3/p+1.
What are the key properties of (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium?
(6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium has a molecular weight of 478.35 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-hydroxy-3-methoxyphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 86655560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).