4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid

C28H20O12S2 — CID 88525884

IUPAC4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)C=CC(c3ccccc3)=CC2)cc1C(=O)O
InChIInChI=1S/C28H20O12S2/c29-24(30)20-8-6-18(14-22(20)26(33)34)41(37,38)28(12-10-17(11-13-28)16-4-2-1-3-5-16)42(39,40)19-7-9-21(25(31)32)23(15-19)27(35)36/h1-12,14-15H,13H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyQUFVUFCYRIDZEY-UHFFFAOYSA-N
MW612.59 g/mol
LogP3.47
Rot. Bonds9

About 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid

4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid (PubChem CID 88525884) has the molecular formula C28H20O12S2 and a molecular weight of 612.59 g/mol. Its IUPAC name is 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid.

Molecular Properties

Compound Name4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid
PubChem CID88525884
Molecular FormulaC28H20O12S2
Molecular Weight612.59 g/mol
Exact Mass612.04
IUPAC Name4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)C=CC(c3ccccc3)=CC2)cc1C(=O)O
InChIInChI=1S/C28H20O12S2/c29-24(30)20-8-6-18(14-22(20)26(33)34)41(37,38)28(12-10-17(11-13-28)16-4-2-1-3-5-16)42(39,40)19-7-9-21(25(31)32)23(15-19)27(35)36/h1-12,14-15H,13H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyQUFVUFCYRIDZEY-UHFFFAOYSA-N
XLogP3.47
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
CID 87814814
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
4-[4-(3,4-dicarboxyphenyl)sulfonylphenyl]sulfonylphthalic acid
CID 13050202
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-ethenyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 174438236
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
4-[4-carboxy-4-(3-carboxyphenyl)cyclohexa-1,5-dien-1-yl]phthalic acid
CID 67829919
4-sulfophthalic acid;trihydrochloride
CID 173375578
1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 87321478
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
CID 174438854

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid?
The IUPAC name of 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid (CID 88525884) is 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid.
What is the SMILES notation for 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid?
The canonical SMILES for 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid is O=C(O)c1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)C=CC(c3ccccc3)=CC2)cc1C(=O)O.
What is the InChIKey of 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid?
The InChIKey is QUFVUFCYRIDZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O12S2/c29-24(30)20-8-6-18(14-22(20)26(33)34)41(37,38)28(12-10-17(11-13-28)16-4-2-1-3-5-16)42(39,40)19-7-9-21(25(31)32)23(15-19)27(35)36/h1-12,14-15H,13H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid?
4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid has a molecular weight of 612.59 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid is sourced from PubChem (CID 88525884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).