methanesulfonate;triphenyl(4-sulfobutyl)phosphanium

C23H27O6PS2 — CID 87060000

IUPACmethanesulfonate;triphenyl(4-sulfobutyl)phosphanium
SMILESCS(=O)(=O)[O-].O=S(=O)(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23O3PS.CH4O3S/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-5(2,3)4/h1-9,12-17H,10-11,18-19H2;1H3,(H,2,3,4)
InChIKeyXBAYUXBVXRGOLM-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.81
Rot. Bonds8

About methanesulfonate;triphenyl(4-sulfobutyl)phosphanium

methanesulfonate;triphenyl(4-sulfobutyl)phosphanium (PubChem CID 87060000) has the molecular formula C23H27O6PS2 and a molecular weight of 494.57 g/mol. Its IUPAC name is methanesulfonate;triphenyl(4-sulfobutyl)phosphanium.

Molecular Properties

Compound Namemethanesulfonate;triphenyl(4-sulfobutyl)phosphanium
PubChem CID87060000
Molecular FormulaC23H27O6PS2
Molecular Weight494.57 g/mol
Exact Mass494.10
IUPAC Namemethanesulfonate;triphenyl(4-sulfobutyl)phosphanium
SMILESCS(=O)(=O)[O-].O=S(=O)(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23O3PS.CH4O3S/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-5(2,3)4/h1-9,12-17H,10-11,18-19H2;1H3,(H,2,3,4)
InChIKeyXBAYUXBVXRGOLM-UHFFFAOYSA-N
XLogP2.81
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
CID 89429070
methanesulfonate;triphenyl-[10-[3-(3,4,5-trihydroxyphenyl)propanoylamino]decyl]phosphanium
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triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
8-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]octyl-triphenylphosphanium;methanesulfonate
CID 174955749
hexyl(triphenyl)phosphanium
CID 2724570
methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
CID 139388717
4-diphenylphosphanylbutyl-methyl-diphenylphosphanium;methanesulfonate
CID 88698780

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;triphenyl(4-sulfobutyl)phosphanium?
The IUPAC name of methanesulfonate;triphenyl(4-sulfobutyl)phosphanium (CID 87060000) is methanesulfonate;triphenyl(4-sulfobutyl)phosphanium.
What is the SMILES notation for methanesulfonate;triphenyl(4-sulfobutyl)phosphanium?
The canonical SMILES for methanesulfonate;triphenyl(4-sulfobutyl)phosphanium is CS(=O)(=O)[O-].O=S(=O)(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methanesulfonate;triphenyl(4-sulfobutyl)phosphanium?
The InChIKey is XBAYUXBVXRGOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O3PS.CH4O3S/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-5(2,3)4/h1-9,12-17H,10-11,18-19H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;triphenyl(4-sulfobutyl)phosphanium?
methanesulfonate;triphenyl(4-sulfobutyl)phosphanium has a molecular weight of 494.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;triphenyl(4-sulfobutyl)phosphanium is sourced from PubChem (CID 87060000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).