3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium

C25H32NO3PS — CID 118689812

IUPAC3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.Cc1ccc(S(=O)(=O)[O-])cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17O3PS.C6H15N/c1-15-12-13-18(24(20,21)22)14-19(15)23(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-4-7(5-2)6-3/h2-14H,1H3,(H,20,21,22);4-6H2,1-3H3
InChIKeyPLFWFGZAZBPWCJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.59
Rot. Bonds7

About 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium

3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium (PubChem CID 118689812) has the molecular formula C25H32NO3PS and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium.

Molecular Properties

Compound Name3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium
PubChem CID118689812
Molecular FormulaC25H32NO3PS
Molecular Weight457.58 g/mol
Exact Mass457.18
IUPAC Name3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium
SMILESCC[NH+](CC)CC.Cc1ccc(S(=O)(=O)[O-])cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17O3PS.C6H15N/c1-15-12-13-18(24(20,21)22)14-19(15)23(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-4-7(5-2)6-3/h2-14H,1H3,(H,20,21,22);4-6H2,1-3H3
InChIKeyPLFWFGZAZBPWCJ-UHFFFAOYSA-N
XLogP2.59
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)
CID 118689805
diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
CID 118690082
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
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
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
dipotassium;8-diphenylphosphanyl-9-(2-diphenylphosphanyl-8-sulfonatodibenzofuran-1-yl)dibenzofuran-2-sulfonate
CID 11051291
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium
CID 132850778

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium?
The IUPAC name of 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium (CID 118689812) is 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium.
What is the SMILES notation for 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium?
The canonical SMILES for 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium is CC[NH+](CC)CC.Cc1ccc(S(=O)(=O)[O-])cc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium?
The InChIKey is PLFWFGZAZBPWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O3PS.C6H15N/c1-15-12-13-18(24(20,21)22)14-19(15)23(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-4-7(5-2)6-3/h2-14H,1H3,(H,20,21,22);4-6H2,1-3H3.
What are the key properties of 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium?
3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium has a molecular weight of 457.58 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium is sourced from PubChem (CID 118689812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).