4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid

C20H14O7S — CID 1076682

IUPAC4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C20H14O7S/c21-19(22)13-1-5-15(6-2-13)27-16-7-11-18(12-8-16)28(25,26)17-9-3-14(4-10-17)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKeyZMDGNWPLCIMXLS-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.71
Rot. Bonds6

About 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid

4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid (PubChem CID 1076682) has the molecular formula C20H14O7S and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid
PubChem CID1076682
Molecular FormulaC20H14O7S
Molecular Weight398.39 g/mol
Exact Mass398.05
IUPAC Name4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C20H14O7S/c21-19(22)13-1-5-15(6-2-13)27-16-7-11-18(12-8-16)28(25,26)17-9-3-14(4-10-17)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKeyZMDGNWPLCIMXLS-UHFFFAOYSA-N
XLogP3.71
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid (CID 1076682) is 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid?
The InChIKey is ZMDGNWPLCIMXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O7S/c21-19(22)13-1-5-15(6-2-13)27-16-7-11-18(12-8-16)28(25,26)17-9-3-14(4-10-17)20(23)24/h1-12H,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid?
4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid has a molecular weight of 398.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)sulfonylphenoxy]benzoic acid is sourced from PubChem (CID 1076682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).