4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid

C36H50O6S4 — CID 11664814

IUPAC4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid
SMILESCCCCCCC(SCCCSSCCCSC(CCCCCC)C(=O)c1ccc(C(=O)O)cc1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C36H50O6S4/c1-3-5-7-9-13-31(33(37)27-15-19-29(20-16-27)35(39)40)43-23-11-25-45-46-26-12-24-44-32(14-10-8-6-4-2)34(38)28-17-21-30(22-18-28)36(41)42/h15-22,31-32H,3-14,23-26H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyCEAZZDLJYLIJOX-UHFFFAOYSA-N
MW707.06 g/mol
LogP10.45
Rot. Bonds27

About 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid

4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid (PubChem CID 11664814) has the molecular formula C36H50O6S4 and a molecular weight of 707.06 g/mol. Its IUPAC name is 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid
PubChem CID11664814
Molecular FormulaC36H50O6S4
Molecular Weight707.06 g/mol
Exact Mass706.25
IUPAC Name4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid
SMILESCCCCCCC(SCCCSSCCCSC(CCCCCC)C(=O)c1ccc(C(=O)O)cc1)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C36H50O6S4/c1-3-5-7-9-13-31(33(37)27-15-19-29(20-16-27)35(39)40)43-23-11-25-45-46-26-12-24-44-32(14-10-8-6-4-2)34(38)28-17-21-30(22-18-28)36(41)42/h15-22,31-32H,3-14,23-26H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyCEAZZDLJYLIJOX-UHFFFAOYSA-N
XLogP10.45
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
4-(1-trimethylsilyloctyl)benzoic acid
CID 19763849
2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one
CID 5188497
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-dodecylsulfanylhexanoic acid
CID 89266983
CID 69445910
CID 69445910
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-(1-carboxydecoxy)benzoic acid
CID 23304106
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid?
The IUPAC name of 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid (CID 11664814) is 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid is CCCCCCC(SCCCSSCCCSC(CCCCCC)C(=O)c1ccc(C(=O)O)cc1)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid?
The InChIKey is CEAZZDLJYLIJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O6S4/c1-3-5-7-9-13-31(33(37)27-15-19-29(20-16-27)35(39)40)43-23-11-25-45-46-26-12-24-44-32(14-10-8-6-4-2)34(38)28-17-21-30(22-18-28)36(41)42/h15-22,31-32H,3-14,23-26H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid?
4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid has a molecular weight of 707.06 g/mol, XLogP of 10.45, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid is sourced from PubChem (CID 11664814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).