4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid

C22H23F6NO4S — CID 10414013

IUPAC4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCC(F)(F)C(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23F6NO4S/c23-17-10-12-18(13-11-17)34(32,33)29-19(4-2-14-21(24,25)22(26,27)28)16-8-6-15(7-9-16)3-1-5-20(30)31/h6-13,19,29H,1-5,14H2,(H,30,31)
InChIKeyZCGGCPCQTKPOSS-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.62
Rot. Bonds12

About 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid

4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid (PubChem CID 10414013) has the molecular formula C22H23F6NO4S and a molecular weight of 511.48 g/mol. Its IUPAC name is 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
PubChem CID10414013
Molecular FormulaC22H23F6NO4S
Molecular Weight511.48 g/mol
Exact Mass511.13
IUPAC Name4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(CCCC(F)(F)C(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23F6NO4S/c23-17-10-12-18(13-11-17)34(32,33)29-19(4-2-14-21(24,25)22(26,27)28)16-8-6-15(7-9-16)3-1-5-20(30)31/h6-13,19,29H,1-5,14H2,(H,30,31)
InChIKeyZCGGCPCQTKPOSS-UHFFFAOYSA-N
XLogP5.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid (CID 10414013) is 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(C(CCCC(F)(F)C(F)(F)F)NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
The InChIKey is ZCGGCPCQTKPOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO4S/c23-17-10-12-18(13-11-17)34(32,33)29-19(4-2-14-21(24,25)22(26,27)28)16-8-6-15(7-9-16)3-1-5-20(30)31/h6-13,19,29H,1-5,14H2,(H,30,31).
What are the key properties of 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid?
4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid has a molecular weight of 511.48 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic acid is sourced from PubChem (CID 10414013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).