[5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium

C37H32ClNO2PS+ — CID 73294284

IUPAC[5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium
SMILESCc1ccc(S(=O)(=O)n2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C37H32ClNO2PS/c1-28-18-21-35(22-19-28)43(40,41)39-26-30(25-37(39)31-20-23-36(38)29(2)24-31)27-42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-26H,27H2,1-2H3/q+1
InChIKeyOBBNUQUAMBJYMK-UHFFFAOYSA-N
MW621.16 g/mol
LogP8.16
Rot. Bonds8

About [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium

[5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium (PubChem CID 73294284) has the molecular formula C37H32ClNO2PS+ and a molecular weight of 621.16 g/mol. Its IUPAC name is [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium
PubChem CID73294284
Molecular FormulaC37H32ClNO2PS+
Molecular Weight621.16 g/mol
Exact Mass620.16
IUPAC Name[5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium
SMILESCc1ccc(S(=O)(=O)n2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C37H32ClNO2PS/c1-28-18-21-35(22-19-28)43(40,41)39-26-30(25-37(39)31-20-23-36(38)29(2)24-31)27-42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-26H,27H2,1-2H3/q+1
InChIKeyOBBNUQUAMBJYMK-UHFFFAOYSA-N
XLogP8.16
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium?
The IUPAC name of [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium (CID 73294284) is [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium?
The canonical SMILES for [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium is Cc1ccc(S(=O)(=O)n2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium?
The InChIKey is OBBNUQUAMBJYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClNO2PS/c1-28-18-21-35(22-19-28)43(40,41)39-26-30(25-37(39)31-20-23-36(38)29(2)24-31)27-42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-26H,27H2,1-2H3/q+1.
What are the key properties of [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium?
[5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium has a molecular weight of 621.16 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 73294284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).