4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid

C39H31O4PS2 — CID 139912082

IUPAC4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SSc2ccc(C(=O)OP(Cc3ccccc3)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C39H31O4PS2/c40-38(41)31-21-25-36(26-22-31)45-46-37-27-23-32(24-28-37)39(42)43-44(33-15-7-2-8-16-33,34-17-9-3-10-18-34,35-19-11-4-12-20-35)29-30-13-5-1-6-14-30/h1-28H,29H2,(H,40,41)
InChIKeyWHZGRRZAKNGQOQ-UHFFFAOYSA-N
MW658.78 g/mol
LogP8.99
Rot. Bonds11

About 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid

4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid (PubChem CID 139912082) has the molecular formula C39H31O4PS2 and a molecular weight of 658.78 g/mol. Its IUPAC name is 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
PubChem CID139912082
Molecular FormulaC39H31O4PS2
Molecular Weight658.78 g/mol
Exact Mass658.14
IUPAC Name4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SSc2ccc(C(=O)OP(Cc3ccccc3)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C39H31O4PS2/c40-38(41)31-21-25-36(26-22-31)45-46-37-27-23-32(24-28-37)39(42)43-44(33-15-7-2-8-16-33,34-17-9-3-10-18-34,35-19-11-4-12-20-35)29-30-13-5-1-6-14-30/h1-28H,29H2,(H,40,41)
InChIKeyWHZGRRZAKNGQOQ-UHFFFAOYSA-N
XLogP8.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
CID 139912050
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
benzyl benzoate
CID 2345
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-(methyldisulfanyl)benzoic acid
CID 88509406
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
CID 22286643
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
benzyl 4-bromobenzoate
CID 603177

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
The IUPAC name of 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid (CID 139912082) is 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid.
What is the SMILES notation for 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
The canonical SMILES for 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid is O=C(O)c1ccc(SSc2ccc(C(=O)OP(Cc3ccccc3)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
The InChIKey is WHZGRRZAKNGQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31O4PS2/c40-38(41)31-21-25-36(26-22-31)45-46-37-27-23-32(24-28-37)39(42)43-44(33-15-7-2-8-16-33,34-17-9-3-10-18-34,35-19-11-4-12-20-35)29-30-13-5-1-6-14-30/h1-28H,29H2,(H,40,41).
What are the key properties of 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid has a molecular weight of 658.78 g/mol, XLogP of 8.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(triphenyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid is sourced from PubChem (CID 139912082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).