4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid

C8H11F3O5S — CID 177070547

IUPAC4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CC1
InChIInChI=1S/C8H11F3O5S/c9-6(8(10,11)17(13,14)15)3-4-16-7(12)5-1-2-5/h5-6H,1-4H2,(H,13,14,15)
InChIKeyHWRYKNTWRMHIPA-UHFFFAOYSA-N
MW276.23 g/mol
LogP1.15
Rot. Bonds6

About 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid

4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 177070547) has the molecular formula C8H11F3O5S and a molecular weight of 276.23 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID177070547
Molecular FormulaC8H11F3O5S
Molecular Weight276.23 g/mol
Exact Mass276.03
IUPAC Name4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CC1
InChIInChI=1S/C8H11F3O5S/c9-6(8(10,11)17(13,14)15)3-4-16-7(12)5-1-2-5/h5-6H,1-4H2,(H,13,14,15)
InChIKeyHWRYKNTWRMHIPA-UHFFFAOYSA-N
XLogP1.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-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

Related Compounds

4-[6,7-bis(3-hydroxypentan-3-yl)bicyclo[3.2.1]octane-3-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895714
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
CID 166590295
4-[5-(2-ethyl-2-hydroxybutyl)bicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 166895869
4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
CID 164728418
1,1,2-trifluoro-4-(5,6,8-triiodo-4-oxospiro[1,3-benzodioxine-2,4'-cyclohexane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 172505281
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
CID 164728352
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
4-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 162504154
1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
CID 123652796
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid (CID 177070547) is 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid is O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CC1.
What is the InChIKey of 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is HWRYKNTWRMHIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O5S/c9-6(8(10,11)17(13,14)15)3-4-16-7(12)5-1-2-5/h5-6H,1-4H2,(H,13,14,15).
What are the key properties of 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid?
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 276.23 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 177070547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).