(4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate

C20H16FNO5S — CID 2339634

IUPAC(4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Oc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C20H16FNO5S/c1-26-17-10-6-16(7-11-17)22-28(24,25)19-12-2-14(3-13-19)20(23)27-18-8-4-15(21)5-9-18/h2-13,22H,1H3
InChIKeyJOYXDAFPJWAXJE-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.85
Rot. Bonds6

About (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate

(4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2339634) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2339634
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name(4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Oc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C20H16FNO5S/c1-26-17-10-6-16(7-11-17)22-28(24,25)19-12-2-14(3-13-19)20(23)27-18-8-4-15(21)5-9-18/h2-13,22H,1H3
InChIKeyJOYXDAFPJWAXJE-UHFFFAOYSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 2339634) is (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2ccc(C(=O)Oc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is JOYXDAFPJWAXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-26-17-10-6-16(7-11-17)22-28(24,25)19-12-2-14(3-13-19)20(23)27-18-8-4-15(21)5-9-18/h2-13,22H,1H3.
What are the key properties of (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate?
(4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 401.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2339634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).