benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate

C33H27O7PS — CID 87600795

IUPACbenzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C8H6O7S/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;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-20H,21H2;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q+1;/p-1
InChIKeyVEAMMIALWLRORZ-UHFFFAOYSA-M
MW598.61 g/mol
LogP5.17
Rot. Bonds8

About benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate

benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate (PubChem CID 87600795) has the molecular formula C33H27O7PS and a molecular weight of 598.61 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
PubChem CID87600795
Molecular FormulaC33H27O7PS
Molecular Weight598.61 g/mol
Exact Mass598.12
IUPAC Namebenzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C8H6O7S/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;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-20H,21H2;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q+1;/p-1
InChIKeyVEAMMIALWLRORZ-UHFFFAOYSA-M
XLogP5.17
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
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

benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
CID 157102760
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999
bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
CID 18948081
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
CID 22416421
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium
CID 22416424
benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
CID 173293834
benzyl(triphenyl)phosphanium phenoxide
CID 18469640
benzyl(triphenyl)phosphanium;triphenylphosphane
CID 90751570

Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate?
The IUPAC name of benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate (CID 87600795) is benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate.
What is the SMILES notation for benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate?
The canonical SMILES for benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate is O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate?
The InChIKey is VEAMMIALWLRORZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22P.C8H6O7S/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;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-20H,21H2;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q+1;/p-1.
What are the key properties of benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate?
benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate has a molecular weight of 598.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate is sourced from PubChem (CID 87600795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).