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

C12H22F3NO4S — CID 83047769

IUPAC4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
SMILESCCC(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H22F3NO4S/c1-2-10(4-5-11(17)18)6-8-16-21(19,20)9-3-7-12(13,14)15/h10,16H,2-9H2,1H3,(H,17,18)
InChIKeyLMZMNOQSCSMWDN-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.53
Rot. Bonds11

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

4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid (PubChem CID 83047769) has the molecular formula C12H22F3NO4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
PubChem CID83047769
Molecular FormulaC12H22F3NO4S
Molecular Weight333.37 g/mol
Exact Mass333.12
IUPAC Name4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
SMILESCCC(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H22F3NO4S/c1-2-10(4-5-11(17)18)6-8-16-21(19,20)9-3-7-12(13,14)15/h10,16H,2-9H2,1H3,(H,17,18)
InChIKeyLMZMNOQSCSMWDN-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
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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Related Compounds

2-(Butylsulfonylamino)-6,6,6-trifluorohexanoic acid
CID 88045967
3,3-Dimethyl-6-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]hexanoate
CID 123423169
4-[2-(Difluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344157
4-[2-(Trifluoromethylsulfonylamino)ethyl]heptanoic acid
CID 64344159
4-[2-(Difluoromethylsulfonylamino)ethyl]-5-methylhexanoic acid
CID 64345737
5-Methyl-4-[2-(trifluoromethylsulfonylamino)ethyl]hexanoic acid
CID 64346123
4-Ethyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 64348433
6-(Difluoromethylsulfonylamino)-4-ethylhexanoic acid
CID 64350424
4-[2-(Difluoromethylsulfonylamino)ethyl]-5,5-dimethylhexanoic acid
CID 64358947
5,5-Dimethyl-4-[2-(trifluoromethylsulfonylamino)ethyl]hexanoic acid
CID 64359327
6-(Difluoromethylsulfonylamino)-4-methylhexanoic acid
CID 64364545
4-Methyl-6-(trifluoromethylsulfonylamino)hexanoic acid
CID 64365958

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The IUPAC name of 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid (CID 83047769) is 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid.
What is the SMILES notation for 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The canonical SMILES for 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid is CCC(CCNS(=O)(=O)CCCC(F)(F)F)CCC(=O)O.
What is the InChIKey of 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
The InChIKey is LMZMNOQSCSMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO4S/c1-2-10(4-5-11(17)18)6-8-16-21(19,20)9-3-7-12(13,14)15/h10,16H,2-9H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid?
4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid is sourced from PubChem (CID 83047769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).