benzenesulfonate;bis(tribenzyl(methyl)phosphanium)

C56H58O6P2S2 — CID 158781349

IUPACbenzenesulfonate;bis(tribenzyl(methyl)phosphanium)
SMILESC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.C[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/2C22H24P.2C6H6O3S/c2*1-23(17-20-11-5-2-6-12-20,18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22;2*7-10(8,9)6-4-2-1-3-5-6/h2*2-16H,17-19H2,1H3;2*1-5H,(H,7,8,9)/q2*+1;;/p-2
InChIKeyIRCUAWBMZDLKRQ-UHFFFAOYSA-L
MW953.16 g/mol
LogP13.65
Rot. Bonds14

About benzenesulfonate;bis(tribenzyl(methyl)phosphanium)

benzenesulfonate;bis(tribenzyl(methyl)phosphanium) (PubChem CID 158781349) has the molecular formula C56H58O6P2S2 and a molecular weight of 953.16 g/mol. Its IUPAC name is benzenesulfonate;bis(tribenzyl(methyl)phosphanium).

Molecular Properties

Compound Namebenzenesulfonate;bis(tribenzyl(methyl)phosphanium)
PubChem CID158781349
Molecular FormulaC56H58O6P2S2
Molecular Weight953.16 g/mol
Exact Mass952.32
IUPAC Namebenzenesulfonate;bis(tribenzyl(methyl)phosphanium)
SMILESC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.C[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/2C22H24P.2C6H6O3S/c2*1-23(17-20-11-5-2-6-12-20,18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22;2*7-10(8,9)6-4-2-1-3-5-6/h2*2-16H,17-19H2,1H3;2*1-5H,(H,7,8,9)/q2*+1;;/p-2
InChIKeyIRCUAWBMZDLKRQ-UHFFFAOYSA-L
XLogP13.65
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.16
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;bis(tribenzyl(methyl)phosphanium)?
The IUPAC name of benzenesulfonate;bis(tribenzyl(methyl)phosphanium) (CID 158781349) is benzenesulfonate;bis(tribenzyl(methyl)phosphanium).
What is the SMILES notation for benzenesulfonate;bis(tribenzyl(methyl)phosphanium)?
The canonical SMILES for benzenesulfonate;bis(tribenzyl(methyl)phosphanium) is C[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.C[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;bis(tribenzyl(methyl)phosphanium)?
The InChIKey is IRCUAWBMZDLKRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H24P.2C6H6O3S/c2*1-23(17-20-11-5-2-6-12-20,18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22;2*7-10(8,9)6-4-2-1-3-5-6/h2*2-16H,17-19H2,1H3;2*1-5H,(H,7,8,9)/q2*+1;;/p-2.
What are the key properties of benzenesulfonate;bis(tribenzyl(methyl)phosphanium)?
benzenesulfonate;bis(tribenzyl(methyl)phosphanium) has a molecular weight of 953.16 g/mol, XLogP of 13.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;bis(tribenzyl(methyl)phosphanium) is sourced from PubChem (CID 158781349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).