4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid

C12H22F3NO4S — CID 83047772

IUPAC4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
SMILESCC(C)(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H22F3NO4S/c1-11(2,6-4-10(17)18)7-8-16-21(19,20)9-3-5-12(13,14)15/h16H,3-9H2,1-2H3,(H,17,18)
InChIKeyYHIQWIQPMYEFQO-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.53
Rot. Bonds10

About 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid

4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid (PubChem CID 83047772) has the molecular formula C12H22F3NO4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
PubChem CID83047772
Molecular FormulaC12H22F3NO4S
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Name4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
SMILESCC(C)(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H22F3NO4S/c1-11(2,6-4-10(17)18)7-8-16-21(19,20)9-3-5-12(13,14)15/h16H,3-9H2,1-2H3,(H,17,18)
InChIKeyYHIQWIQPMYEFQO-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid (CID 83047772) is 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid is CC(C)(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The InChIKey is YHIQWIQPMYEFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO4S/c1-11(2,6-4-10(17)18)7-8-16-21(19,20)9-3-5-12(13,14)15/h16H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid is sourced from PubChem (CID 83047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).