7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid

C22H28F3NO4S — CID 57075030

IUPAC7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C22H28F3NO4S/c23-22(24,25)19-13-11-17(12-14-19)15-16-31(29,30)26-20-9-6-5-8-18(20)7-3-1-2-4-10-21(27)28/h1,3,11-14,26H,2,4-10,15-16H2,(H,27,28)
InChIKeySNHMKOSIXPZNOI-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.20
Rot. Bonds11

About 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid

7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid (PubChem CID 57075030) has the molecular formula C22H28F3NO4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
PubChem CID57075030
Molecular FormulaC22H28F3NO4S
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC Name7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C22H28F3NO4S/c23-22(24,25)19-13-11-17(12-14-19)15-16-31(29,30)26-20-9-6-5-8-18(20)7-3-1-2-4-10-21(27)28/h1,3,11-14,26H,2,4-10,15-16H2,(H,27,28)
InChIKeySNHMKOSIXPZNOI-UHFFFAOYSA-N
XLogP5.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid (CID 57075030) is 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccc(C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
The InChIKey is SNHMKOSIXPZNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO4S/c23-22(24,25)19-13-11-17(12-14-19)15-16-31(29,30)26-20-9-6-5-8-18(20)7-3-1-2-4-10-21(27)28/h1,3,11-14,26H,2,4-10,15-16H2,(H,27,28).
What are the key properties of 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid?
7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid has a molecular weight of 459.53 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[4-(trifluoromethyl)phenyl]ethylsulfonylamino]cyclohexen-1-yl]hept-5-enoic acid is sourced from PubChem (CID 57075030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).