7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid

C11H20F3NO4S — CID 83067876

IUPAC7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c12-11(13,14)7-5-9-20(18,19)15-8-4-2-1-3-6-10(16)17/h15H,1-9H2,(H,16,17)
InChIKeySNLZEZJRSFRLQU-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.28
Rot. Bonds11

About 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid

7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid (PubChem CID 83067876) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid
PubChem CID83067876
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Name7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c12-11(13,14)7-5-9-20(18,19)15-8-4-2-1-3-6-10(16)17/h15H,1-9H2,(H,16,17)
InChIKeySNLZEZJRSFRLQU-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Trifluoromethylsulfonylamino)hexanoic acid
CID 43361180
2-(Butylsulfonylamino)-6,6,6-trifluorohexanoic acid
CID 88045967
7-[(10,10,10-Trifluoro-5-hydroxydecyl)sulfonylamino]heptanoic acid
CID 88805489
4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-hydroxynonyl)sulfamoyl]butanoic acid
CID 143018756
2-(Ethylsulfonylamino)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoic acid
CID 20441716
6-(Difluoromethylsulfonylamino)hexanoic acid
CID 28606639
7-(Difluoromethylsulfonylamino)heptanoic acid
CID 28606883
7-(Trifluoromethylsulfonylamino)heptanoic acid
CID 43361479
4-[2-(Difluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344157
4-[2-(Trifluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344159
4-Ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83047769
4,4-Dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83047772

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid?
The IUPAC name of 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid (CID 83067876) is 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid.
What is the SMILES notation for 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid?
The canonical SMILES for 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid is O=C(O)CCCCCCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid?
The InChIKey is SNLZEZJRSFRLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4S/c12-11(13,14)7-5-9-20(18,19)15-8-4-2-1-3-6-10(16)17/h15H,1-9H2,(H,16,17).
What are the key properties of 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid?
7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid has a molecular weight of 319.35 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,4-trifluorobutylsulfonylamino)heptanoic acid is sourced from PubChem (CID 83067876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).