2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane

C32H25O4PS2 — CID 175488218

IUPAC2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H10O4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-15H;1-8H,(H,15,16)(H,17,18)
InChIKeyQHUQIOYLEDPNFZ-UHFFFAOYSA-N
MW568.66 g/mol
LogP7.33
Rot. Bonds8

About 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane (PubChem CID 175488218) has the molecular formula C32H25O4PS2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
PubChem CID175488218
Molecular FormulaC32H25O4PS2
Molecular Weight568.66 g/mol
Exact Mass568.09
IUPAC Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H10O4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-15H;1-8H,(H,15,16)(H,17,18)
InChIKeyQHUQIOYLEDPNFZ-UHFFFAOYSA-N
XLogP7.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 57.33
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'}

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Related Compounds

azane;phthalic acid;bis(triphenylphosphane)
CID 175988092
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 175915427
2-[[2-(2,2-dimethylpropanoyl)phenyl]disulfanyl]benzoic acid
CID 58554631
magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate
CID 18948173
bis(2-diphenylphosphanylbenzoic acid);palladium(2+);dichloride
CID 10190846
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
2-[6-[(2-carboxyphenyl)disulfanyl]hexyldisulfanyl]benzoic acid;methane
CID 160722778
sulfur dioxide;triphenylphosphane
CID 160748722
bis(2,2-difluoroacetic acid);rhodium;triphenylphosphane
CID 173458456
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
2-[1,3-bis(sulfanyl)propan-2-ylsulfanyl]benzoic acid
CID 12716629
propan-2-one;triphenylphosphane;hydrate
CID 118484852

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane?
The IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane (CID 175488218) is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane.
What is the SMILES notation for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane?
The canonical SMILES for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane is O=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane?
The InChIKey is QHUQIOYLEDPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C14H10O4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-15H;1-8H,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane?
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane has a molecular weight of 568.66 g/mol, XLogP of 7.33, 8 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;triphenylphosphane is sourced from PubChem (CID 175488218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).