[4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

C24H16F3NO4S — CID 155538214

IUPAC[4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H16F3NO4S/c25-24(26,27)19-7-13-22(14-8-19)33(30,31)32-21-11-9-20(10-12-21)28-23(29)18-6-5-16-3-1-2-4-17(16)15-18/h1-15H,(H,28,29)
InChIKeyNOVNGEGJMQBCME-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.88
Rot. Bonds5

About [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

[4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 155538214) has the molecular formula C24H16F3NO4S and a molecular weight of 471.46 g/mol. Its IUPAC name is [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID155538214
Molecular FormulaC24H16F3NO4S
Molecular Weight471.46 g/mol
Exact Mass471.08
IUPAC Name[4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H16F3NO4S/c25-24(26,27)19-7-13-22(14-8-19)33(30,31)32-21-11-9-20(10-12-21)28-23(29)18-6-5-16-3-1-2-4-17(16)15-18/h1-15H,(H,28,29)
InChIKeyNOVNGEGJMQBCME-UHFFFAOYSA-N
XLogP5.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.88
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-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 155538214) is [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is NOVNGEGJMQBCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4S/c25-24(26,27)19-7-13-22(14-8-19)33(30,31)32-21-11-9-20(10-12-21)28-23(29)18-6-5-16-3-1-2-4-17(16)15-18/h1-15H,(H,28,29).
What are the key properties of [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
[4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 471.46 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 155538214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).