2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

C9H14F3NO4S — CID 83068108

IUPAC2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-2-5-13(7-8(14)15)18(16,17)6-3-4-9(10,11)12/h2H,1,3-7H2,(H,14,15)
InChIKeyBJPHATKKQLUUIW-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.23
Rot. Bonds8

About 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (PubChem CID 83068108) has the molecular formula C9H14F3NO4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
PubChem CID83068108
Molecular FormulaC9H14F3NO4S
Molecular Weight289.27 g/mol
Exact Mass289.06
IUPAC Name2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-2-5-13(7-8(14)15)18(16,17)6-3-4-9(10,11)12/h2H,1,3-7H2,(H,14,15)
InChIKeyBJPHATKKQLUUIW-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (CID 83068108) is 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The InChIKey is BJPHATKKQLUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-2-5-13(7-8(14)15)18(16,17)6-3-4-9(10,11)12/h2H,1,3-7H2,(H,14,15).
What are the key properties of 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid has a molecular weight of 289.27 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 83068108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).