2-methylbenzenesulfonate;tetramethylphosphanium

C11H19O3PS — CID 22725746

IUPAC2-methylbenzenesulfonate;tetramethylphosphanium
SMILESC[P+](C)(C)C.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C7H8O3S.C4H12P/c1-6-4-2-3-5-7(6)11(8,9)10;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);1-4H3/q;+1/p-1
InChIKeyNDAQSKDERXBAJX-UHFFFAOYSA-M
MW262.31 g/mol
LogP2.42
Rot. Bonds1

About 2-methylbenzenesulfonate;tetramethylphosphanium

2-methylbenzenesulfonate;tetramethylphosphanium (PubChem CID 22725746) has the molecular formula C11H19O3PS and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-methylbenzenesulfonate;tetramethylphosphanium.

Molecular Properties

Compound Name2-methylbenzenesulfonate;tetramethylphosphanium
PubChem CID22725746
Molecular FormulaC11H19O3PS
Molecular Weight262.31 g/mol
Exact Mass262.08
IUPAC Name2-methylbenzenesulfonate;tetramethylphosphanium
SMILESC[P+](C)(C)C.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C7H8O3S.C4H12P/c1-6-4-2-3-5-7(6)11(8,9)10;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);1-4H3/q;+1/p-1
InChIKeyNDAQSKDERXBAJX-UHFFFAOYSA-M
XLogP2.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonate;tetramethylphosphanium?
The IUPAC name of 2-methylbenzenesulfonate;tetramethylphosphanium (CID 22725746) is 2-methylbenzenesulfonate;tetramethylphosphanium.
What is the SMILES notation for 2-methylbenzenesulfonate;tetramethylphosphanium?
The canonical SMILES for 2-methylbenzenesulfonate;tetramethylphosphanium is C[P+](C)(C)C.Cc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-methylbenzenesulfonate;tetramethylphosphanium?
The InChIKey is NDAQSKDERXBAJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C4H12P/c1-6-4-2-3-5-7(6)11(8,9)10;1-5(2,3)4/h2-5H,1H3,(H,8,9,10);1-4H3/q;+1/p-1.
What are the key properties of 2-methylbenzenesulfonate;tetramethylphosphanium?
2-methylbenzenesulfonate;tetramethylphosphanium has a molecular weight of 262.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonate;tetramethylphosphanium is sourced from PubChem (CID 22725746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).