4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid

C21H16O7S — CID 9117488

IUPAC4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H16O7S/c1-27-21(24)18-4-2-3-5-19(18)29(25,26)28-17-12-10-15(11-13-17)14-6-8-16(9-7-14)20(22)23/h2-13H,1H3,(H,22,23)
InChIKeyMSUFBAXUJZKTLW-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.61
Rot. Bonds6

About 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid

4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid (PubChem CID 9117488) has the molecular formula C21H16O7S and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid
PubChem CID9117488
Molecular FormulaC21H16O7S
Molecular Weight412.42 g/mol
Exact Mass412.06
IUPAC Name4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H16O7S/c1-27-21(24)18-4-2-3-5-19(18)29(25,26)28-17-12-10-15(11-13-17)14-6-8-16(9-7-14)20(22)23/h2-13H,1H3,(H,22,23)
InChIKeyMSUFBAXUJZKTLW-UHFFFAOYSA-N
XLogP3.61
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid?
The IUPAC name of 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid (CID 9117488) is 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid is COC(=O)c1ccccc1S(=O)(=O)Oc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid?
The InChIKey is MSUFBAXUJZKTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O7S/c1-27-21(24)18-4-2-3-5-19(18)29(25,26)28-17-12-10-15(11-13-17)14-6-8-16(9-7-14)20(22)23/h2-13H,1H3,(H,22,23).
What are the key properties of 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid?
4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid has a molecular weight of 412.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid is sourced from PubChem (CID 9117488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).