3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid

C7H12F3NO4S — CID 81066446

IUPAC3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-2-5(3-6(12)13)4-11-16(14,15)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeySUMVUDBKQRPPMC-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.93
Rot. Bonds6

About 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid

3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid (PubChem CID 81066446) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid
PubChem CID81066446
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid
SMILESCCC(CNS(=O)(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C7H12F3NO4S/c1-2-5(3-6(12)13)4-11-16(14,15)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13)
InChIKeySUMVUDBKQRPPMC-UHFFFAOYSA-N
XLogP0.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid (CID 81066446) is 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid is CCC(CNS(=O)(=O)C(F)(F)F)CC(=O)O.
What is the InChIKey of 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid?
The InChIKey is SUMVUDBKQRPPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-2-5(3-6(12)13)4-11-16(14,15)7(8,9)10/h5,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid?
3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(trifluoromethylsulfonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81066446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).