benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium

C39H33O7PS — CID 157102760

IUPACbenzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
SMILESO=C(O)c1cccc(C(=O)O)c1.O=S(=O)([O-])c1ccccc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C8H6O4.C6H6O3S/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)5-2-1-3-6(4-5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h1-20H,21H2;1-4H,(H,9,10)(H,11,12);1-5H,(H,7,8,9)/q+1;;/p-1
InChIKeyAFYKAHWDOQAUGH-UHFFFAOYSA-M
MW676.73 g/mol
LogP6.85
Rot. Bonds8

About benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium

benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium (PubChem CID 157102760) has the molecular formula C39H33O7PS and a molecular weight of 676.73 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
PubChem CID157102760
Molecular FormulaC39H33O7PS
Molecular Weight676.73 g/mol
Exact Mass676.17
IUPAC Namebenzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
SMILESO=C(O)c1cccc(C(=O)O)c1.O=S(=O)([O-])c1ccccc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C8H6O4.C6H6O3S/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)5-2-1-3-6(4-5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h1-20H,21H2;1-4H,(H,9,10)(H,11,12);1-5H,(H,7,8,9)/q+1;;/p-1
InChIKeyAFYKAHWDOQAUGH-UHFFFAOYSA-M
XLogP6.85
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 56.85
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

benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
CID 87600795
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999
bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
CID 18948081
benzenesulfonate;bis(tribenzyl(methyl)phosphanium)
CID 158781349
benzene-1,3-dicarboxylate;tetrakis(benzyl(triphenyl)phosphanium);3-sulfophthalate
CID 173293834
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
CID 22416421
benzene-1,3-dicarboxylic acid;tetraphenylphosphanium
CID 146567535
CID 175726263
CID 175726263
3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
CID 25137222
lithium 4-carboxybenzenesulfonate
CID 175581947
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium?
The IUPAC name of benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium (CID 157102760) is benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium?
The canonical SMILES for benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium is O=C(O)c1cccc(C(=O)O)c1.O=S(=O)([O-])c1ccccc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium?
The InChIKey is AFYKAHWDOQAUGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22P.C8H6O4.C6H6O3S/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)5-2-1-3-6(4-5)8(11)12;7-10(8,9)6-4-2-1-3-5-6/h1-20H,21H2;1-4H,(H,9,10)(H,11,12);1-5H,(H,7,8,9)/q+1;;/p-1.
What are the key properties of benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium?
benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium has a molecular weight of 676.73 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium is sourced from PubChem (CID 157102760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).