2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium

C27H22Cl3O3PS — CID 88618335

IUPAC2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium
SMILESC[P+](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)([O-])C=Cc1ccccc1
InChIInChI=1S/C19H15Cl3P.C8H8O3S/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19;9-12(10,11)7-6-8-4-2-1-3-5-8/h2-13H,1H3;1-7H,(H,9,10,11)/q+1;/p-1
InChIKeyQTHQAOXBYFLJJY-UHFFFAOYSA-M
MW563.87 g/mol
LogP6.77
Rot. Bonds5

About 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium

2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium (PubChem CID 88618335) has the molecular formula C27H22Cl3O3PS and a molecular weight of 563.87 g/mol. Its IUPAC name is 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium.

Molecular Properties

Compound Name2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium
PubChem CID88618335
Molecular FormulaC27H22Cl3O3PS
Molecular Weight563.87 g/mol
Exact Mass562.01
IUPAC Name2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium
SMILESC[P+](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)([O-])C=Cc1ccccc1
InChIInChI=1S/C19H15Cl3P.C8H8O3S/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19;9-12(10,11)7-6-8-4-2-1-3-5-8/h2-13H,1H3;1-7H,(H,9,10,11)/q+1;/p-1
InChIKeyQTHQAOXBYFLJJY-UHFFFAOYSA-M
XLogP6.77
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 56.77
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-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium?
The IUPAC name of 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium (CID 88618335) is 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium.
What is the SMILES notation for 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium?
The canonical SMILES for 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium is C[P+](c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)([O-])C=Cc1ccccc1.
What is the InChIKey of 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium?
The InChIKey is QTHQAOXBYFLJJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15Cl3P.C8H8O3S/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19;9-12(10,11)7-6-8-4-2-1-3-5-8/h2-13H,1H3;1-7H,(H,9,10,11)/q+1;/p-1.
What are the key properties of 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium?
2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium has a molecular weight of 563.87 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenesulfonate;tris(4-chlorophenyl)-methylphosphanium is sourced from PubChem (CID 88618335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).