4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)

C69H123N2O6PS2 — CID 118689816

IUPAC4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.Cc1ccccc1P(c1cc(S(=O)(=O)[O-])ccc1C)c1cc(S(=O)(=O)[O-])ccc1C
InChIInChI=1S/2C24H51N.C21H21O6PS2/c2*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-14-6-4-5-7-19(14)28(20-12-17(29(22,23)24)10-8-15(20)2)21-13-18(30(25,26)27)11-9-16(21)3/h2*4-24H2,1-3H3;4-13H,1-3H3,(H,22,23,24)(H,25,26,27)
InChIKeyVCEYNYGGQARSOG-UHFFFAOYSA-N
MW1171.86 g/mol
LogP16.08
Rot. Bonds47

About 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)

4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium) (PubChem CID 118689816) has the molecular formula C69H123N2O6PS2 and a molecular weight of 1171.86 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium).

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)
PubChem CID118689816
Molecular FormulaC69H123N2O6PS2
Molecular Weight1171.86 g/mol
Exact Mass1170.86
IUPAC Name4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.Cc1ccccc1P(c1cc(S(=O)(=O)[O-])ccc1C)c1cc(S(=O)(=O)[O-])ccc1C
InChIInChI=1S/2C24H51N.C21H21O6PS2/c2*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-14-6-4-5-7-19(14)28(20-12-17(29(22,23)24)10-8-15(20)2)21-13-18(30(25,26)27)11-9-16(21)3/h2*4-24H2,1-3H3;4-13H,1-3H3,(H,22,23,24)(H,25,26,27)
InChIKeyVCEYNYGGQARSOG-UHFFFAOYSA-N
XLogP16.08
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.86
LogP ≤ 516.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium) with MolForge

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Related Compounds

4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)
CID 118689805
3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium
CID 118689812
3-hydroxybenzenesulfonate;trioctadecylazanium
CID 139841097
diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
CID 118690082
sodium;benzenesulfonate;dodecane
CID 23720024
3-dodecan-2-yl-4-methylbenzenesulfonate
CID 23594683
tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)
CID 139052518
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hexadecylbenzenesulfonate
CID 23666632
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium) (CID 118689816) is 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium).
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium) is CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.Cc1ccccc1P(c1cc(S(=O)(=O)[O-])ccc1C)c1cc(S(=O)(=O)[O-])ccc1C.
What is the InChIKey of 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)?
The InChIKey is VCEYNYGGQARSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H51N.C21H21O6PS2/c2*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-14-6-4-5-7-19(14)28(20-12-17(29(22,23)24)10-8-15(20)2)21-13-18(30(25,26)27)11-9-16(21)3/h2*4-24H2,1-3H3;4-13H,1-3H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)?
4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium) has a molecular weight of 1171.86 g/mol, XLogP of 16.08, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium) is sourced from PubChem (CID 118689816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).