2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid

C8H14F3NO5S — CID 129061915

IUPAC2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCN(C)CCC(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-12(2)4-3-7(13)17-6(8(9,10)11)5-18(14,15)16/h6H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyYVIMFNUPHKSMOY-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.30
Rot. Bonds6

About 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid

2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061915) has the molecular formula C8H14F3NO5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061915
Molecular FormulaC8H14F3NO5S
Molecular Weight293.26 g/mol
Exact Mass293.05
IUPAC Name2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCN(C)CCC(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-12(2)4-3-7(13)17-6(8(9,10)11)5-18(14,15)16/h6H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyYVIMFNUPHKSMOY-UHFFFAOYSA-N
XLogP0.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061915) is 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid is CN(C)CCC(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is YVIMFNUPHKSMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5S/c1-12(2)4-3-7(13)17-6(8(9,10)11)5-18(14,15)16/h6H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid?
2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 293.26 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).