diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate

C20H25N2O6PS2 — CID 118690082

IUPACdiazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1P(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1C.[NH4+].[NH4+]
InChIInChI=1S/C20H19O6PS2.2H3N/c1-14-8-10-17(28(21,22)23)12-19(14)27(16-6-4-3-5-7-16)20-13-18(29(24,25)26)11-9-15(20)2;;/h3-13H,1-2H3,(H,21,22,23)(H,24,25,26);2*1H3
InChIKeyKPWRTYRARHZLFH-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.62
Rot. Bonds5

About diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate

diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate (PubChem CID 118690082) has the molecular formula C20H25N2O6PS2 and a molecular weight of 484.54 g/mol. Its IUPAC name is diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate.

Molecular Properties

Compound Namediazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
PubChem CID118690082
Molecular FormulaC20H25N2O6PS2
Molecular Weight484.54 g/mol
Exact Mass484.09
IUPAC Namediazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1P(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1C.[NH4+].[NH4+]
InChIInChI=1S/C20H19O6PS2.2H3N/c1-14-8-10-17(28(21,22)23)12-19(14)27(16-6-4-3-5-7-16)20-13-18(29(24,25)26)11-9-15(20)2;;/h3-13H,1-2H3,(H,21,22,23)(H,24,25,26);2*1H3
InChIKeyKPWRTYRARHZLFH-UHFFFAOYSA-N
XLogP2.62
TPSA187.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
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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Related Compounds

3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium
CID 118689812
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)
CID 118689805
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)
CID 118689816
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium
CID 132850778
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
phenyl-bis(2,3,4-trimethylphenyl)phosphane
CID 19817893
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533

Frequently Asked Questions

What is the IUPAC name of diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate?
The IUPAC name of diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate (CID 118690082) is diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate.
What is the SMILES notation for diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate?
The canonical SMILES for diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1P(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1C.[NH4+].[NH4+].
What is the InChIKey of diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate?
The InChIKey is KPWRTYRARHZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19O6PS2.2H3N/c1-14-8-10-17(28(21,22)23)12-19(14)27(16-6-4-3-5-7-16)20-13-18(29(24,25)26)11-9-15(20)2;;/h3-13H,1-2H3,(H,21,22,23)(H,24,25,26);2*1H3.
What are the key properties of diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate?
diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate has a molecular weight of 484.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate is sourced from PubChem (CID 118690082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).