butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate

C25H48O8P2S — CID 91001499

IUPACbutan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate
SMILESCCC(C)(C)C(=O)OCC[P+](CC)(CC)CC.CCC(C)P(=O)(O)O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H30O2P.C7H8O3S.C4H11O3P/c1-7-14(5,6)13(15)16-11-12-17(8-2,9-3)10-4;1-6-2-4-7(5-3-6)11(8,9)10;1-3-4(2)8(5,6)7/h7-12H2,1-6H3;2-5H,1H3,(H,8,9,10);4H,3H2,1-2H3,(H2,5,6,7)/q+1;;/p-1
InChIKeyXYMXFYIFMWEIQQ-UHFFFAOYSA-M
MW570.67 g/mol
LogP5.90
Rot. Bonds11

About butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate

butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate (PubChem CID 91001499) has the molecular formula C25H48O8P2S and a molecular weight of 570.67 g/mol. Its IUPAC name is butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebutan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate
PubChem CID91001499
Molecular FormulaC25H48O8P2S
Molecular Weight570.67 g/mol
Exact Mass570.25
IUPAC Namebutan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate
SMILESCCC(C)(C)C(=O)OCC[P+](CC)(CC)CC.CCC(C)P(=O)(O)O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H30O2P.C7H8O3S.C4H11O3P/c1-7-14(5,6)13(15)16-11-12-17(8-2,9-3)10-4;1-6-2-4-7(5-3-6)11(8,9)10;1-3-4(2)8(5,6)7/h7-12H2,1-6H3;2-5H,1H3,(H,8,9,10);4H,3H2,1-2H3,(H2,5,6,7)/q+1;;/p-1
InChIKeyXYMXFYIFMWEIQQ-UHFFFAOYSA-M
XLogP5.90
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate?
The IUPAC name of butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate (CID 91001499) is butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate.
What is the SMILES notation for butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate?
The canonical SMILES for butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate is CCC(C)(C)C(=O)OCC[P+](CC)(CC)CC.CCC(C)P(=O)(O)O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate?
The InChIKey is XYMXFYIFMWEIQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O2P.C7H8O3S.C4H11O3P/c1-7-14(5,6)13(15)16-11-12-17(8-2,9-3)10-4;1-6-2-4-7(5-3-6)11(8,9)10;1-3-4(2)8(5,6)7/h7-12H2,1-6H3;2-5H,1H3,(H,8,9,10);4H,3H2,1-2H3,(H2,5,6,7)/q+1;;/p-1.
What are the key properties of butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate?
butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate has a molecular weight of 570.67 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylphosphonic acid;2-(2,2-dimethylbutanoyloxy)ethyl-triethylphosphanium;4-methylbenzenesulfonate is sourced from PubChem (CID 91001499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).