4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate

C28H29O6PS2 — CID 171374676

IUPAC4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21O3PS.C7H8O3S/c22-26(23,24)18-10-17-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,11-16H,10,17-18H2;2-5H,1H3,(H,8,9,10)
InChIKeyAOKLGVCURZKCAC-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.16
Rot. Bonds8

About 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate

4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate (PubChem CID 171374676) has the molecular formula C28H29O6PS2 and a molecular weight of 556.64 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate
PubChem CID171374676
Molecular FormulaC28H29O6PS2
Molecular Weight556.64 g/mol
Exact Mass556.11
IUPAC Name4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21O3PS.C7H8O3S/c22-26(23,24)18-10-17-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,11-16H,10,17-18H2;2-5H,1H3,(H,8,9,10)
InChIKeyAOKLGVCURZKCAC-UHFFFAOYSA-N
XLogP4.16
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 135299603
4-methylbenzenesulfonic acid;hydrobromide
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λ2-stannane;4-methylbenzenesulfonic acid
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CID 6371597
CID 6371597
hexane-2,5-diol;bis(4-methylbenzenesulfonic acid)
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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate?
The IUPAC name of 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate (CID 171374676) is 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate?
The canonical SMILES for 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate is Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate?
The InChIKey is AOKLGVCURZKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O3PS.C7H8O3S/c22-26(23,24)18-10-17-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,11-16H,10,17-18H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate?
4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate has a molecular weight of 556.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate is sourced from PubChem (CID 171374676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).