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

C26H18O7S2 — CID 174670474

IUPAC4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(SOSc3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H18O7S2/c27-25(28)17-1-5-19(6-2-17)31-21-9-13-23(14-10-21)34-33-35-24-15-11-22(12-16-24)32-20-7-3-18(4-8-20)26(29)30/h1-16H,(H,27,28)(H,29,30)
InChIKeySDXBGOTUXYDBQI-UHFFFAOYSA-N
MW506.56 g/mol
LogP7.40
Rot. Bonds10

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

4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid (PubChem CID 174670474) has the molecular formula C26H18O7S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid
PubChem CID174670474
Molecular FormulaC26H18O7S2
Molecular Weight506.56 g/mol
Exact Mass506.05
IUPAC Name4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(SOSc3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H18O7S2/c27-25(28)17-1-5-19(6-2-17)31-21-9-13-23(14-10-21)34-33-35-24-15-11-22(12-16-24)32-20-7-3-18(4-8-20)26(29)30/h1-16H,(H,27,28)(H,29,30)
InChIKeySDXBGOTUXYDBQI-UHFFFAOYSA-N
XLogP7.40
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-acetylphenoxy)benzoic acid
CID 60723234
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-pyridin-3-yloxybenzoic acid
CID 22261667
4-(2-aminopyrimidin-5-yl)oxybenzoic acid
CID 115038087
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
4-chlorosulfanylbenzoic acid
CID 22560980
4-phosphanyloxybenzoic acid
CID 59660293

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid?
The IUPAC name of 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid (CID 174670474) is 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(SOSc3ccc(Oc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid?
The InChIKey is SDXBGOTUXYDBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O7S2/c27-25(28)17-1-5-19(6-2-17)31-21-9-13-23(14-10-21)34-33-35-24-15-11-22(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]sulfanyloxysulfanylphenoxy]benzoic acid?
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid is sourced from PubChem (CID 174670474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).