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

C33H51N2O6PS2 — CID 118689805

IUPAC4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.Cc1ccccc1P(c1cc(S(=O)(=O)[O-])ccc1C)c1cc(S(=O)(=O)[O-])ccc1C
InChIInChI=1S/C21H21O6PS2.2C6H15N/c1-14-6-4-5-7-19(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;2*1-4-7(5-2)6-3/h4-13H,1-3H3,(H,22,23,24)(H,25,26,27);2*4-6H2,1-3H3
InChIKeyPAKULLQNVVUGOM-UHFFFAOYSA-N
MW666.89 g/mol
LogP2.04
Rot. Bonds11

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

4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium) (PubChem CID 118689805) has the molecular formula C33H51N2O6PS2 and a molecular weight of 666.89 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium).

Molecular Properties

Compound Name4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)
PubChem CID118689805
Molecular FormulaC33H51N2O6PS2
Molecular Weight666.89 g/mol
Exact Mass666.29
IUPAC Name4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.Cc1ccccc1P(c1cc(S(=O)(=O)[O-])ccc1C)c1cc(S(=O)(=O)[O-])ccc1C
InChIInChI=1S/C21H21O6PS2.2C6H15N/c1-14-6-4-5-7-19(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;2*1-4-7(5-2)6-3/h4-13H,1-3H3,(H,22,23,24)(H,25,26,27);2*4-6H2,1-3H3
InChIKeyPAKULLQNVVUGOM-UHFFFAOYSA-N
XLogP2.04
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.89
LogP ≤ 52.04
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'}

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

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Launch Full Analysis

Related Compounds

3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium
CID 118689812
4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)
CID 118689816
diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
CID 118690082
bis(palladium);bis(tris(2-methylphenyl)phosphane)
CID 175817621
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
dichloropalladium;bis(tris(2-methylphenyl)phosphane)
CID 10876480
dichloropalladium;tris(2-methylphenyl)phosphane
CID 13170117
bis(2-methylphenyl)-naphthalen-1-ylphosphane
CID 90108278
[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate
CID 139254578
trisodium;5-bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl-2,4-dimethylbenzenesulfonate
CID 11239198

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)?
The IUPAC name of 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium) (CID 118689805) is 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium).
What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)?
The canonical SMILES for 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.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(triethylazanium)?
The InChIKey is PAKULLQNVVUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O6PS2.2C6H15N/c1-14-6-4-5-7-19(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;2*1-4-7(5-2)6-3/h4-13H,1-3H3,(H,22,23,24)(H,25,26,27);2*4-6H2,1-3H3.
What are the key properties of 4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium)?
4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(triethylazanium) has a molecular weight of 666.89 g/mol, XLogP of 2.04, 11 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(triethylazanium) is sourced from PubChem (CID 118689805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).