4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid

C26H18O6S — CID 14177975

IUPAC4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H18O6S/c27-25(28)17-1-5-19(6-2-17)31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-20-7-3-18(4-8-20)26(29)30/h1-16H,(H,27,28)(H,29,30)
InChIKeyGEVHJYITNLGJRU-UHFFFAOYSA-N
MW458.49 g/mol
LogP6.82
Rot. Bonds8

About 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid

4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid (PubChem CID 14177975) has the molecular formula C26H18O6S and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
PubChem CID14177975
Molecular FormulaC26H18O6S
Molecular Weight458.49 g/mol
Exact Mass458.08
IUPAC Name4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H18O6S/c27-25(28)17-1-5-19(6-2-17)31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-20-7-3-18(4-8-20)26(29)30/h1-16H,(H,27,28)(H,29,30)
InChIKeyGEVHJYITNLGJRU-UHFFFAOYSA-N
XLogP6.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid
CID 174670474
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-acetylphenoxy)benzoic acid
CID 60723234
4-(4-carboxyphenyl)sulfanylbenzoic acid;thiophene-2,5-dicarboxylic acid
CID 70563110
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
terephthalic acid
CID 160582437
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
CID 67851830
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide
CID 4301186

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid?
The IUPAC name of 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid (CID 14177975) is 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid?
The InChIKey is GEVHJYITNLGJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6S/c27-25(28)17-1-5-19(6-2-17)31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-20-7-3-18(4-8-20)26(29)30/h1-16H,(H,27,28)(H,29,30).
What are the key properties of 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid?
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid has a molecular weight of 458.49 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid is sourced from PubChem (CID 14177975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).