3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid

C28H18O9S2 — CID 21434752

IUPAC3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
SMILESO=C(O)c1ccc(Sc2ccc(Oc3ccc(Sc4cccc(C(=O)O)c4C(=O)O)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C28H18O9S2/c29-25(30)20-13-12-19(14-22(20)27(33)34)38-17-8-4-15(5-9-17)37-16-6-10-18(11-7-16)39-23-3-1-2-21(26(31)32)24(23)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyOZEYIKZSIQKPLK-UHFFFAOYSA-N
MW562.58 g/mol
LogP6.57
Rot. Bonds10

About 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid

3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid (PubChem CID 21434752) has the molecular formula C28H18O9S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid.

Molecular Properties

Compound Name3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
PubChem CID21434752
Molecular FormulaC28H18O9S2
Molecular Weight562.58 g/mol
Exact Mass562.04
IUPAC Name3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
SMILESO=C(O)c1ccc(Sc2ccc(Oc3ccc(Sc4cccc(C(=O)O)c4C(=O)O)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C28H18O9S2/c29-25(30)20-13-12-19(14-22(20)27(33)34)38-17-8-4-15(5-9-17)37-16-6-10-18(11-7-16)39-23-3-1-2-21(26(31)32)24(23)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyOZEYIKZSIQKPLK-UHFFFAOYSA-N
XLogP6.57
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434742
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide
CID 158649710
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
The IUPAC name of 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid (CID 21434752) is 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid.
What is the SMILES notation for 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
The canonical SMILES for 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid is O=C(O)c1ccc(Sc2ccc(Oc3ccc(Sc4cccc(C(=O)O)c4C(=O)O)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
The InChIKey is OZEYIKZSIQKPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O9S2/c29-25(30)20-13-12-19(14-22(20)27(33)34)38-17-8-4-15(5-9-17)37-16-6-10-18(11-7-16)39-23-3-1-2-21(26(31)32)24(23)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid has a molecular weight of 562.58 g/mol, XLogP of 6.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid is sourced from PubChem (CID 21434752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).