2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium

C53H46O4P2S2+2 — CID 175915427

IUPAC2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1ccc([P+](CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H36P2.C14H10O4S2/c1-7-20-34(21-8-1)40(35-22-9-2-10-23-35,36-24-11-3-12-25-36)32-19-33-41(37-26-13-4-14-27-37,38-28-15-5-16-29-38)39-30-17-6-18-31-39;15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-18,20-31H,19,32-33H2;1-8H,(H,15,16)(H,17,18)/q+2;
InChIKeyQWMSMFTUZAGBCA-UHFFFAOYSA-N
MW873.03 g/mol
LogP11.25
Rot. Bonds15

About 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium (PubChem CID 175915427) has the molecular formula C53H46O4P2S2+2 and a molecular weight of 873.03 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
PubChem CID175915427
Molecular FormulaC53H46O4P2S2+2
Molecular Weight873.03 g/mol
Exact Mass872.23
IUPAC Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1ccc([P+](CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H36P2.C14H10O4S2/c1-7-20-34(21-8-1)40(35-22-9-2-10-23-35,36-24-11-3-12-25-36)32-19-33-41(37-26-13-4-14-27-37,38-28-15-5-16-29-38)39-30-17-6-18-31-39;15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-18,20-31H,19,32-33H2;1-8H,(H,15,16)(H,17,18)/q+2;
InChIKeyQWMSMFTUZAGBCA-UHFFFAOYSA-N
XLogP11.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.03
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium
CID 155644399
3-chloropropyl(triphenyl)phosphanium;gold
CID 71396572
butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide
CID 23325535
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
(5-carboxy-5,5-difluoropentyl)-triphenylphosphanium
CID 21329542
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium?
The IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium (CID 175915427) is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium.
What is the SMILES notation for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium?
The canonical SMILES for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium is O=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1ccc([P+](CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium?
The InChIKey is QWMSMFTUZAGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36P2.C14H10O4S2/c1-7-20-34(21-8-1)40(35-22-9-2-10-23-35,36-24-11-3-12-25-36)32-19-33-41(37-26-13-4-14-27-37,38-28-15-5-16-29-38)39-30-17-6-18-31-39;15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-18,20-31H,19,32-33H2;1-8H,(H,15,16)(H,17,18)/q+2;.
What are the key properties of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium?
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium has a molecular weight of 873.03 g/mol, XLogP of 11.25, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium is sourced from PubChem (CID 175915427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).