4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate

C30H34O3P2S — CID 88698780

IUPAC4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[P+](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31P2.CH4O3S/c1-31(28-20-10-4-11-21-28,29-22-12-5-13-23-29)25-15-14-24-30(26-16-6-2-7-17-26)27-18-8-3-9-19-27;1-5(2,3)4/h2-13,16-23H,14-15,24-25H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGMUBQZZMDKQUOH-UHFFFAOYSA-M
MW536.61 g/mol
LogP5.36
Rot. Bonds9

About 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate

4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate (PubChem CID 88698780) has the molecular formula C30H34O3P2S and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate.

Molecular Properties

Compound Name4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate
PubChem CID88698780
Molecular FormulaC30H34O3P2S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC Name4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[P+](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31P2.CH4O3S/c1-31(28-20-10-4-11-21-28,29-22-12-5-13-23-29)25-15-14-24-30(26-16-6-2-7-17-26)27-18-8-3-9-19-27;1-5(2,3)4/h2-13,16-23H,14-15,24-25H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGMUBQZZMDKQUOH-UHFFFAOYSA-M
XLogP5.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;6-diphenylphosphanylhexyl(trioxido)phosphanium
CID 101086427
bis(6-diphenylphosphanylhexyl(diphenyl)phosphane);palladium
CID 87455708
14-diphenylphosphanyltetradecyl(triethyl)phosphanium chloride
CID 88731911
4-dimethylphosphanylbutyl(diphenyl)phosphane
CID 13159123
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
methanesulfonate;triphenyl(4-sulfobutyl)phosphanium
CID 87060000
4-methylpentyl-(4-methylphenyl)-phenylphosphane
CID 56983506
bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))
CID 173425683
dibromocobalt;6-diphenylphosphanylhexyl(diphenyl)phosphane
CID 11377369
3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 102224070
3-aminopropyl-methyl-[4-[4-[methyl(diphenyl)phosphaniumyl]butyl-phenylphosphanyl]butyl]-propylazanium
CID 145308814
bis(4-diphenylphosphanylbutyl(diphenyl)phosphane);platinum;ditetrafluoroborate;dihydrate
CID 10996904

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate?
The IUPAC name of 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate (CID 88698780) is 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate.
What is the SMILES notation for 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate?
The canonical SMILES for 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate is CS(=O)(=O)[O-].C[P+](CCCCP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate?
The InChIKey is GMUBQZZMDKQUOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31P2.CH4O3S/c1-31(28-20-10-4-11-21-28,29-22-12-5-13-23-29)25-15-14-24-30(26-16-6-2-7-17-26)27-18-8-3-9-19-27;1-5(2,3)4/h2-13,16-23H,14-15,24-25H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate?
4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate has a molecular weight of 536.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate is sourced from PubChem (CID 88698780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).