4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid

C22H14O12S2 — CID 13050202

IUPAC4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H14O12S2/c23-19(24)15-7-5-13(9-17(15)21(27)28)35(31,32)11-1-2-12(4-3-11)36(33,34)14-6-8-16(20(25)26)18(10-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLGKAYURQFYWDHW-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.14
Rot. Bonds8

About 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid

4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid (PubChem CID 13050202) has the molecular formula C22H14O12S2 and a molecular weight of 534.48 g/mol. Its IUPAC name is 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid.

Molecular Properties

Compound Name4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
PubChem CID13050202
Molecular FormulaC22H14O12S2
Molecular Weight534.48 g/mol
Exact Mass533.99
IUPAC Name4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H14O12S2/c23-19(24)15-7-5-13(9-17(15)21(27)28)35(31,32)11-1-2-12(4-3-11)36(33,34)14-6-8-16(20(25)26)18(10-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLGKAYURQFYWDHW-UHFFFAOYSA-N
XLogP2.14
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237
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benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
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CID 59604810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid?
The IUPAC name of 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid (CID 13050202) is 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid.
What is the SMILES notation for 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid?
The canonical SMILES for 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C(=O)O.
What is the InChIKey of 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid?
The InChIKey is LGKAYURQFYWDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O12S2/c23-19(24)15-7-5-13(9-17(15)21(27)28)35(31,32)11-1-2-12(4-3-11)36(33,34)14-6-8-16(20(25)26)18(10-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid?
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid has a molecular weight of 534.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid is sourced from PubChem (CID 13050202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).