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

C8H10F3O5S- — CID 177070548

IUPAC4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
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)/p-1
InChIKeyHWRYKNTWRMHIPA-UHFFFAOYSA-M
MW275.22 g/mol
LogP0.81
Rot. Bonds6

About 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate

4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate (PubChem CID 177070548) has the molecular formula C8H10F3O5S- and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
PubChem CID177070548
Molecular FormulaC8H10F3O5S-
Molecular Weight275.22 g/mol
Exact Mass275.02
IUPAC Name4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
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)/p-1
InChIKeyHWRYKNTWRMHIPA-UHFFFAOYSA-M
XLogP0.81
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-sulfonate?
The IUPAC name of 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate (CID 177070548) is 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate 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-sulfonate?
The InChIKey is HWRYKNTWRMHIPA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate?
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 275.22 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 177070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).