benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid

C33H28O7PS+ — CID 87433999

IUPACbenzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
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;
InChIKeyVEAMMIALWLRORZ-UHFFFAOYSA-N
MW599.62 g/mol
LogP5.51
Rot. Bonds8

About benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid

benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid (PubChem CID 87433999) has the molecular formula C33H28O7PS+ and a molecular weight of 599.62 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
PubChem CID87433999
Molecular FormulaC33H28O7PS+
Molecular Weight599.62 g/mol
Exact Mass599.13
IUPAC Namebenzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
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;
InChIKeyVEAMMIALWLRORZ-UHFFFAOYSA-N
XLogP5.51
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
CID 87600795
benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
CID 157102760
bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
CID 18948081
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
CID 173293834
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium
CID 175170721
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594

Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid?
The IUPAC name of benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid (CID 87433999) is benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid?
The canonical SMILES for benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid 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;5-sulfobenzene-1,3-dicarboxylic acid?
The InChIKey is VEAMMIALWLRORZ-UHFFFAOYSA-N. 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;.
What are the key properties of benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid?
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid has a molecular weight of 599.62 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87433999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).