[4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

C22H24F3NO4S — CID 155563065

IUPAC[4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCCC1
InChIInChI=1S/C22H24F3NO4S/c23-22(24,25)17-8-14-20(15-9-17)31(28,29)30-19-12-10-18(11-13-19)26-21(27)16-6-4-2-1-3-5-7-16/h8-16H,1-7H2,(H,26,27)
InChIKeyOLXXCOIPVBBGOV-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.77
Rot. Bonds5

About [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate

[4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 155563065) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID155563065
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name[4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCCC1
InChIInChI=1S/C22H24F3NO4S/c23-22(24,25)17-8-14-20(15-9-17)31(28,29)30-19-12-10-18(11-13-19)26-21(27)16-6-4-2-1-3-5-7-16/h8-16H,1-7H2,(H,26,27)
InChIKeyOLXXCOIPVBBGOV-UHFFFAOYSA-N
XLogP5.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.77
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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Related Compounds

(4-Acetamidophenyl) 2,4,6-trimethylbenzenesulfonate
CID 2269538
4-Cyclohexaneamidophenyl ethane-1-sulfonate
CID 127045881
[4-(Cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 127045883
(2-Propan-2-ylphenyl) 4-(butanoylamino)benzenesulfonate
CID 145986970
[4-(Cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 155522133
[4-(Cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155532639
[4-(Cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155538277
[4-(Cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155541761
[4-(Cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155560593
[4-(Cyclohexanecarbonylamino)phenyl] 4-fluorobenzenesulfonate
CID 155566859
4-(Acetylamino)phenyl 2-methylbenzenesulfonate
CID 1734258
(4-Acetamidophenyl) 2,4-dimethylbenzenesulfonate
CID 1745803

Frequently Asked Questions

What is the IUPAC name of [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 155563065) is [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCCC1.
What is the InChIKey of [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is OLXXCOIPVBBGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c23-22(24,25)17-8-14-20(15-9-17)31(28,29)30-19-12-10-18(11-13-19)26-21(27)16-6-4-2-1-3-5-7-16/h8-16H,1-7H2,(H,26,27).
What are the key properties of [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate?
[4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 455.50 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 155563065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).