4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid

C28H20O10S — CID 23168447

IUPAC4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
SMILESO=C(O)c1ccc(OS(Oc2ccc(C(=O)O)c(C(=O)O)c2)(c2ccccc2)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C28H20O10S/c29-25(30)21-13-11-17(15-23(21)27(33)34)37-39(19-7-3-1-4-8-19,20-9-5-2-6-10-20)38-18-12-14-22(26(31)32)24(16-18)28(35)36/h1-16H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyWGFNACFDUUILOP-UHFFFAOYSA-N
MW548.53 g/mol
LogP5.69
Rot. Bonds10

About 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid

4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid (PubChem CID 23168447) has the molecular formula C28H20O10S and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid.

Molecular Properties

Compound Name4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
PubChem CID23168447
Molecular FormulaC28H20O10S
Molecular Weight548.53 g/mol
Exact Mass548.08
IUPAC Name4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
SMILESO=C(O)c1ccc(OS(Oc2ccc(C(=O)O)c(C(=O)O)c2)(c2ccccc2)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C28H20O10S/c29-25(30)21-13-11-17(15-23(21)27(33)34)37-39(19-7-3-1-4-8-19,20-9-5-2-6-10-20)38-18-12-14-22(26(31)32)24(16-18)28(35)36/h1-16H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyWGFNACFDUUILOP-UHFFFAOYSA-N
XLogP5.69
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid
CID 69061581
4-benzoylperoxyphthalic acid
CID 174687736
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-boronooxyphthalic acid
CID 142763487
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-(methylaminooxy)phthalic acid
CID 174708715
4-cyanatophthalic acid
CID 139964459
benzenesulfonic acid;phthalic acid
CID 175224750
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
4-naphthalen-1-yloxyphthalic acid
CID 174697498

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid?
The IUPAC name of 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid (CID 23168447) is 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid.
What is the SMILES notation for 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid?
The canonical SMILES for 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid is O=C(O)c1ccc(OS(Oc2ccc(C(=O)O)c(C(=O)O)c2)(c2ccccc2)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid?
The InChIKey is WGFNACFDUUILOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O10S/c29-25(30)21-13-11-17(15-23(21)27(33)34)37-39(19-7-3-1-4-8-19,20-9-5-2-6-10-20)38-18-12-14-22(26(31)32)24(16-18)28(35)36/h1-16H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid?
4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid has a molecular weight of 548.53 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid is sourced from PubChem (CID 23168447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).