4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid

C42H69O4PS2 — CID 139912050

IUPAC4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C42H69O4PS2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-36-47(33-10-6-2,34-11-7-3,35-12-8-4)46-42(45)38-27-31-40(32-28-38)49-48-39-29-25-37(26-30-39)41(43)44/h25-32H,5-24,33-36H2,1-4H3,(H,43,44)
InChIKeyHMAWLOWHJRYVOM-UHFFFAOYSA-N
MW733.12 g/mol
LogP14.69
Rot. Bonds30

About 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid

4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid (PubChem CID 139912050) has the molecular formula C42H69O4PS2 and a molecular weight of 733.12 g/mol. Its IUPAC name is 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
PubChem CID139912050
Molecular FormulaC42H69O4PS2
Molecular Weight733.12 g/mol
Exact Mass732.44
IUPAC Name4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C42H69O4PS2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-36-47(33-10-6-2,34-11-7-3,35-12-8-4)46-42(45)38-27-31-40(32-28-38)49-48-39-29-25-37(26-30-39)41(43)44/h25-32H,5-24,33-36H2,1-4H3,(H,43,44)
InChIKeyHMAWLOWHJRYVOM-UHFFFAOYSA-N
XLogP14.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.12
LogP ≤ 514.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis[(tetrabutyl-λ5-phosphanyl)oxycarbonyl]benzene-1,3-dicarboxylic acid
CID 155760375
(tetrapropyl-λ5-phosphanyl) benzoate
CID 66885097
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
3,6-bis[[tributyl(octadecyl)-λ5-phosphanyl]oxycarbonyl]naphthalene-1-sulfonic acid
CID 139705541
hexadecane;4-hydroxybenzoic acid
CID 66671223
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
2-octadecoxyterephthalic acid
CID 142668937
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
The IUPAC name of 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid (CID 139912050) is 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid.
What is the SMILES notation for 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
The canonical SMILES for 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid is CCCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)OC(=O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
The InChIKey is HMAWLOWHJRYVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69O4PS2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-36-47(33-10-6-2,34-11-7-3,35-12-8-4)46-42(45)38-27-31-40(32-28-38)49-48-39-29-25-37(26-30-39)41(43)44/h25-32H,5-24,33-36H2,1-4H3,(H,43,44).
What are the key properties of 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid?
4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid has a molecular weight of 733.12 g/mol, XLogP of 14.69, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[tributyl(hexadecyl)-λ5-phosphanyl]oxycarbonylphenyl]disulfanyl]benzoic acid is sourced from PubChem (CID 139912050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).