benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate

C39H31O5PS — CID 18948060

IUPACbenzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
SMILESO=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C14H10O5S/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h1-20H,21H2;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyOHTSUUYYSNTSTL-UHFFFAOYSA-M
MW642.71 g/mol
LogP6.10
Rot. Bonds9

About benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate

benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate (PubChem CID 18948060) has the molecular formula C39H31O5PS and a molecular weight of 642.71 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
PubChem CID18948060
Molecular FormulaC39H31O5PS
Molecular Weight642.71 g/mol
Exact Mass642.16
IUPAC Namebenzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
SMILESO=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C14H10O5S/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h1-20H,21H2;1-8H,(H,15,16)(H,17,18)/q+1;/p-1
InChIKeyOHTSUUYYSNTSTL-UHFFFAOYSA-M
XLogP6.10
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxyphenyl)sulfinylbenzoate;tetrapropylazanium
CID 18948207
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
CID 173293834
bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
CID 18948081
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
2-carboxybenzoate;rubidium(1+)
CID 23665340
2-carboxybenzoate;thallium(1+)
CID 101403196
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
lithium 2-carboxybenzoate
CID 67386197

Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate?
The IUPAC name of benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate (CID 18948060) is benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate.
What is the SMILES notation for benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate?
The canonical SMILES for benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate is O=C([O-])c1ccccc1S(=O)c1ccccc1C(=O)O.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate?
The InChIKey is OHTSUUYYSNTSTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22P.C14H10O5S/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h1-20H,21H2;1-8H,(H,15,16)(H,17,18)/q+1;/p-1.
What are the key properties of benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate?
benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate has a molecular weight of 642.71 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate is sourced from PubChem (CID 18948060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).