4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid

C25H34O6S2 — CID 167351541

IUPAC4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCOCCSSCCOCCCCOc2ccccc2)cc1
InChIInChI=1S/C25H34O6S2/c26-25(27)22-10-12-24(13-11-22)31-17-7-5-15-29-19-21-33-32-20-18-28-14-4-6-16-30-23-8-2-1-3-9-23/h1-3,8-13H,4-7,14-21H2,(H,26,27)
InChIKeyKQSMUSNUFZHPOP-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.82
Rot. Bonds20

About 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid

4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid (PubChem CID 167351541) has the molecular formula C25H34O6S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
PubChem CID167351541
Molecular FormulaC25H34O6S2
Molecular Weight494.68 g/mol
Exact Mass494.18
IUPAC Name4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCOCCSSCCOCCCCOc2ccccc2)cc1
InChIInChI=1S/C25H34O6S2/c26-25(27)22-10-12-24(13-11-22)31-17-7-5-15-29-19-21-33-32-20-18-28-14-4-6-16-30-23-8-2-1-3-9-23/h1-3,8-13H,4-7,14-21H2,(H,26,27)
InChIKeyKQSMUSNUFZHPOP-UHFFFAOYSA-N
XLogP5.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate
CID 167351543
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid?
The IUPAC name of 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid (CID 167351541) is 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid.
What is the SMILES notation for 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid?
The canonical SMILES for 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid is O=C(O)c1ccc(OCCCCOCCSSCCOCCCCOc2ccccc2)cc1.
What is the InChIKey of 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid?
The InChIKey is KQSMUSNUFZHPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6S2/c26-25(27)22-10-12-24(13-11-22)31-17-7-5-15-29-19-21-33-32-20-18-28-14-4-6-16-30-23-8-2-1-3-9-23/h1-3,8-13H,4-7,14-21H2,(H,26,27).
What are the key properties of 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid?
4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid has a molecular weight of 494.68 g/mol, XLogP of 5.82, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid is sourced from PubChem (CID 167351541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).