2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid

C9H14F3NO4S — CID 83068104

IUPAC2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid
SMILESO=C(O)C(NS(=O)(=O)CCCC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)4-1-5-18(16,17)13-7(8(14)15)6-2-3-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyLKEIWAVDCKXSIY-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.11
Rot. Bonds7

About 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid

2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid (PubChem CID 83068104) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid
PubChem CID83068104
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid
SMILESO=C(O)C(NS(=O)(=O)CCCC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)4-1-5-18(16,17)13-7(8(14)15)6-2-3-6/h6-7,13H,1-5H2,(H,14,15)
InChIKeyLKEIWAVDCKXSIY-UHFFFAOYSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid (CID 83068104) is 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid is O=C(O)C(NS(=O)(=O)CCCC(F)(F)F)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid?
The InChIKey is LKEIWAVDCKXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)4-1-5-18(16,17)13-7(8(14)15)6-2-3-6/h6-7,13H,1-5H2,(H,14,15).
What are the key properties of 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid?
2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid has a molecular weight of 289.28 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4,4,4-trifluorobutylsulfonylamino)acetic acid is sourced from PubChem (CID 83068104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).