3,3,3-trifluoropropylsulfonyl butanoate

C7H11F3O4S — CID 90981256

IUPAC3,3,3-trifluoropropylsulfonyl butanoate
SMILESCCCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-3-6(11)14-15(12,13)5-4-7(8,9)10/h2-5H2,1H3
InChIKeyQKBXTAGJPXSVPO-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.61
Rot. Bonds5

About 3,3,3-trifluoropropylsulfonyl butanoate

3,3,3-trifluoropropylsulfonyl butanoate (PubChem CID 90981256) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 3,3,3-trifluoropropylsulfonyl butanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropylsulfonyl butanoate
PubChem CID90981256
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name3,3,3-trifluoropropylsulfonyl butanoate
SMILESCCCC(=O)OS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-3-6(11)14-15(12,13)5-4-7(8,9)10/h2-5H2,1H3
InChIKeyQKBXTAGJPXSVPO-UHFFFAOYSA-N
XLogP1.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoropropylsulfonyl butanoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 4,4-difluoro-5-sulfopentanoate
CID 137963793
Ethyl 4-chlorosulfonyl-2,2-difluorobutanoate
CID 145913561
Butylsulfonyl 2,2,2-trifluoroacetate
CID 12499899
4-Oxo-4-(trifluoromethoxy)butane-1-sulfonic acid
CID 17907950
(2,2-Difluoro-2-methoxysulfonylethyl) butanoate
CID 57968484
Ethylsulfonyl 2,2,2-trifluoroacetate
CID 59305641
5,5-Difluoro-2,2-dioxooxathian-6-one
CID 59845303
2,2-Difluoro-3-oxo-3-propanoyloxypropane-1-sulfonic acid
CID 87128585
Propylsulfonyl 2,2,2-trifluoroacetate
CID 87128776
2,2,2-Trifluoroethylsulfonyl acetate
CID 87128780
3,3,3-Trifluoropropylsulfonyl acetate
CID 87529734
3,3,4,4,4-Pentafluorobutylsulfonyl acetate
CID 87705662

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropylsulfonyl butanoate?
The IUPAC name of 3,3,3-trifluoropropylsulfonyl butanoate (CID 90981256) is 3,3,3-trifluoropropylsulfonyl butanoate.
What is the SMILES notation for 3,3,3-trifluoropropylsulfonyl butanoate?
The canonical SMILES for 3,3,3-trifluoropropylsulfonyl butanoate is CCCC(=O)OS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropylsulfonyl butanoate?
The InChIKey is QKBXTAGJPXSVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-2-3-6(11)14-15(12,13)5-4-7(8,9)10/h2-5H2,1H3.
What are the key properties of 3,3,3-trifluoropropylsulfonyl butanoate?
3,3,3-trifluoropropylsulfonyl butanoate has a molecular weight of 248.22 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropylsulfonyl butanoate is sourced from PubChem (CID 90981256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).