[(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide

C22H24BrOP — CID 22866139

IUPAC[(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide
SMILESC[C@@H](CO)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H24OP.BrH/c1-19(17-23)18-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19,23H,17-18H2,1H3;1H/q+1;/p-1/t19-;/m0./s1
InChIKeyKLRCNKUKJUSLOA-FYZYNONXSA-M
MW415.31 g/mol
LogP0.61
Rot. Bonds6

About [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide

[(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide (PubChem CID 22866139) has the molecular formula C22H24BrOP and a molecular weight of 415.31 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide
PubChem CID22866139
Molecular FormulaC22H24BrOP
Molecular Weight415.31 g/mol
Exact Mass414.07
IUPAC Name[(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide
SMILESC[C@@H](CO)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H24OP.BrH/c1-19(17-23)18-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19,23H,17-18H2,1H3;1H/q+1;/p-1/t19-;/m0./s1
InChIKeyKLRCNKUKJUSLOA-FYZYNONXSA-M
XLogP0.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
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 [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide?
The IUPAC name of [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide (CID 22866139) is [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide?
The canonical SMILES for [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide is C[C@@H](CO)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide?
The InChIKey is KLRCNKUKJUSLOA-FYZYNONXSA-M. The full InChI is InChI=1S/C22H24OP.BrH/c1-19(17-23)18-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19,23H,17-18H2,1H3;1H/q+1;/p-1/t19-;/m0./s1.
What are the key properties of [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide?
[(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide has a molecular weight of 415.31 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-methylpropyl]-triphenylphosphanium bromide is sourced from PubChem (CID 22866139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).