2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid

C10H18F3NO4S — CID 83068845

IUPAC2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid
SMILESCCCC(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-2-4-8(9(15)16)7-14-19(17,18)6-3-5-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyTXOYIYOTGYIUMT-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.75
Rot. Bonds9

About 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid

2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid (PubChem CID 83068845) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid
PubChem CID83068845
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid
SMILESCCCC(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H18F3NO4S/c1-2-4-8(9(15)16)7-14-19(17,18)6-3-5-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyTXOYIYOTGYIUMT-UHFFFAOYSA-N
XLogP1.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid (CID 83068845) is 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid is CCCC(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
The InChIKey is TXOYIYOTGYIUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-2-4-8(9(15)16)7-14-19(17,18)6-3-5-10(11,12)13/h8,14H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid?
2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,4-trifluorobutylsulfonylamino)methyl]pentanoic acid is sourced from PubChem (CID 83068845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).