[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide

C27H27BrNO2PS — CID 25179010

IUPAC[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide
SMILESCN(c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)S(C)(=O)=O.[Br-]
InChIInChI=1S/C27H27NO2PS.BrH/c1-28(32(2,29)30)27-21-13-12-14-23(27)22-31(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26;/h3-21H,22H2,1-2H3;1H/q+1;/p-1
InChIKeyXAVJXQYXRZVUJN-UHFFFAOYSA-M
MW540.46 g/mol
LogP1.58
Rot. Bonds7

About [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide

[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide (PubChem CID 25179010) has the molecular formula C27H27BrNO2PS and a molecular weight of 540.46 g/mol. Its IUPAC name is [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide
PubChem CID25179010
Molecular FormulaC27H27BrNO2PS
Molecular Weight540.46 g/mol
Exact Mass539.07
IUPAC Name[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide
SMILESCN(c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)S(C)(=O)=O.[Br-]
InChIInChI=1S/C27H27NO2PS.BrH/c1-28(32(2,29)30)27-21-13-12-14-23(27)22-31(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26;/h3-21H,22H2,1-2H3;1H/q+1;/p-1
InChIKeyXAVJXQYXRZVUJN-UHFFFAOYSA-M
XLogP1.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide (CID 25179010) is [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide is CN(c1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)S(C)(=O)=O.[Br-].
What is the InChIKey of [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is XAVJXQYXRZVUJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27NO2PS.BrH/c1-28(32(2,29)30)27-21-13-12-14-23(27)22-31(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26;/h3-21H,22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide?
[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 540.46 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 25179010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).