[4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate

C19H13ClFNO4S — CID 32937654

IUPAC[4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFNO4S/c20-14-3-1-13(2-4-14)19(23)22-16-7-9-17(10-8-16)26-27(24,25)18-11-5-15(21)6-12-18/h1-12H,(H,22,23)
InChIKeySJBSFUZVXIXXPQ-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.50
Rot. Bonds5

About [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate

[4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate (PubChem CID 32937654) has the molecular formula C19H13ClFNO4S and a molecular weight of 405.83 g/mol. Its IUPAC name is [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate
PubChem CID32937654
Molecular FormulaC19H13ClFNO4S
Molecular Weight405.83 g/mol
Exact Mass405.02
IUPAC Name[4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFNO4S/c20-14-3-1-13(2-4-14)19(23)22-16-7-9-17(10-8-16)26-27(24,25)18-11-5-15(21)6-12-18/h1-12H,(H,22,23)
InChIKeySJBSFUZVXIXXPQ-UHFFFAOYSA-N
XLogP4.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate (CID 32937654) is [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is SJBSFUZVXIXXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO4S/c20-14-3-1-13(2-4-14)19(23)22-16-7-9-17(10-8-16)26-27(24,25)18-11-5-15(21)6-12-18/h1-12H,(H,22,23).
What are the key properties of [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate?
[4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 405.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 32937654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).