(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid

C9H16F3NO4S — CID 122070574

IUPAC(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-2-3-4-7(8(14)15)13-18(16,17)6-5-9(10,11)12/h7,13H,2-6H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyNCIZLLUNBHONIE-ZETCQYMHSA-N
MW291.29 g/mol
LogP1.50
Rot. Bonds8

About (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid

(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid (PubChem CID 122070574) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
PubChem CID122070574
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO4S/c1-2-3-4-7(8(14)15)13-18(16,17)6-5-9(10,11)12/h7,13H,2-6H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyNCIZLLUNBHONIE-ZETCQYMHSA-N
XLogP1.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(3,3,3-trifluoropropylsulfonylamino)pentanoic acid
CID 122069291
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
(2S)-2-(3,3-dimethylbutylsulfonylamino)pentanoic acid
CID 104934822
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]hexanoic acid
CID 107145097
4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83068023
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
CID 104936567
(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
CID 22878838
2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid
CID 83068112
3-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83068407
2-(2,2,2-trifluoroethoxyamino)hexanoic acid
CID 103261646
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid (CID 122070574) is (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid is CCCC[C@H](NS(=O)(=O)CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid?
The InChIKey is NCIZLLUNBHONIE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-2-3-4-7(8(14)15)13-18(16,17)6-5-9(10,11)12/h7,13H,2-6H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid?
(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid is sourced from PubChem (CID 122070574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).