[4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate

C19H20FNO4S — CID 155566859

IUPAC[4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1
InChIInChI=1S/C19H20FNO4S/c20-15-6-12-18(13-7-15)26(23,24)25-17-10-8-16(9-11-17)21-19(22)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,21,22)
InChIKeyFQOYFPWYKYQIGA-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.11
Rot. Bonds5

About [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate

[4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate (PubChem CID 155566859) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate
PubChem CID155566859
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1
InChIInChI=1S/C19H20FNO4S/c20-15-6-12-18(13-7-15)26(23,24)25-17-10-8-16(9-11-17)21-19(22)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,21,22)
InChIKeyFQOYFPWYKYQIGA-UHFFFAOYSA-N
XLogP4.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.11
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-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate (CID 155566859) is [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate?
The InChIKey is FQOYFPWYKYQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-15-6-12-18(13-7-15)26(23,24)25-17-10-8-16(9-11-17)21-19(22)14-4-2-1-3-5-14/h6-14H,1-5H2,(H,21,22).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate?
[4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate has a molecular weight of 377.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 155566859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).