4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid

C28H18O10S — CID 18419929

IUPAC4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(Sc3cccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)c3)c2)cc1C(=O)O
InChIInChI=1S/C28H18O10S/c29-25(30)21-9-7-17(13-23(21)27(33)34)37-15-3-1-5-19(11-15)39-20-6-2-4-16(12-20)38-18-8-10-22(26(31)32)24(14-18)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyTVYQKFVLIFIOGT-UHFFFAOYSA-N
MW546.51 g/mol
LogP6.22
Rot. Bonds10

About 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid

4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid (PubChem CID 18419929) has the molecular formula C28H18O10S and a molecular weight of 546.51 g/mol. Its IUPAC name is 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
PubChem CID18419929
Molecular FormulaC28H18O10S
Molecular Weight546.51 g/mol
Exact Mass546.06
IUPAC Name4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(Sc3cccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)c3)c2)cc1C(=O)O
InChIInChI=1S/C28H18O10S/c29-25(30)21-9-7-17(13-23(21)27(33)34)37-15-3-1-5-19(11-15)39-20-6-2-4-16(12-20)38-18-8-10-22(26(31)32)24(14-18)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyTVYQKFVLIFIOGT-UHFFFAOYSA-N
XLogP6.22
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434752
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
2-fluoro-5-(3-fluorophenoxy)benzoic acid
CID 170721916
2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetic acid
CID 15125729
4-naphthalen-1-yloxyphthalic acid
CID 174697498

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid?
The IUPAC name of 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid (CID 18419929) is 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid.
What is the SMILES notation for 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid?
The canonical SMILES for 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid is O=C(O)c1ccc(Oc2cccc(Sc3cccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)c3)c2)cc1C(=O)O.
What is the InChIKey of 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid?
The InChIKey is TVYQKFVLIFIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O10S/c29-25(30)21-9-7-17(13-23(21)27(33)34)37-15-3-1-5-19(11-15)39-20-6-2-4-16(12-20)38-18-8-10-22(26(31)32)24(14-18)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid?
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid has a molecular weight of 546.51 g/mol, XLogP of 6.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid is sourced from PubChem (CID 18419929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).