bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate

C64H52O6P2S — CID 18948081

IUPACbis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C25H22P.C14H10O6S/c2*1-5-13-22(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)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h2*1-20H,21H2;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2
InChIKeyCNVRWJNYOWVRIL-UHFFFAOYSA-L
MW1011.13 g/mol
LogP9.61
Rot. Bonds14

About bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate

bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate (PubChem CID 18948081) has the molecular formula C64H52O6P2S and a molecular weight of 1011.13 g/mol. Its IUPAC name is bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate.

Molecular Properties

Compound Namebis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
PubChem CID18948081
Molecular FormulaC64H52O6P2S
Molecular Weight1011.13 g/mol
Exact Mass1010.30
IUPAC Namebis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C25H22P.C14H10O6S/c2*1-5-13-22(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)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h2*1-20H,21H2;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2
InChIKeyCNVRWJNYOWVRIL-UHFFFAOYSA-L
XLogP9.61
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.13
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87600795
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benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
CID 157102760
benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
CID 173293834
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713
benzyl(triphenyl)phosphanium phenoxide
CID 18469640
benzyl(triphenyl)phosphanium;triphenylphosphane
CID 90751570
4-(benzylsulfamoyl)benzoate
CID 4743721
[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide
CID 10393031

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate?
The IUPAC name of bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate (CID 18948081) is bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate.
What is the SMILES notation for bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate?
The canonical SMILES for bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate is O=C([O-])c1ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate?
The InChIKey is CNVRWJNYOWVRIL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H22P.C14H10O6S/c2*1-5-13-22(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)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h2*1-20H,21H2;1-8H,(H,15,16)(H,17,18)/q2*+1;/p-2.
What are the key properties of bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate?
bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate has a molecular weight of 1011.13 g/mol, XLogP of 9.61, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate is sourced from PubChem (CID 18948081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).