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'}

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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).