3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

C7H8F4O5S — CID 89322155

IUPAC3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(OCC1CC1)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H8F4O5S/c8-6(7(9,10)11,17(13,14)15)5(12)16-3-4-1-2-4/h4H,1-3H2,(H,13,14,15)
InChIKeyKRCRBIGAEHUDMG-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.06
Rot. Bonds4

About 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (PubChem CID 89322155) has the molecular formula C7H8F4O5S and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
PubChem CID89322155
Molecular FormulaC7H8F4O5S
Molecular Weight280.20 g/mol
Exact Mass280.00
IUPAC Name3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(OCC1CC1)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H8F4O5S/c8-6(7(9,10)11,17(13,14)15)5(12)16-3-4-1-2-4/h4H,1-3H2,(H,13,14,15)
InChIKeyKRCRBIGAEHUDMG-UHFFFAOYSA-N
XLogP1.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.06
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 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (CID 89322155) is 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is O=C(OCC1CC1)C(F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The InChIKey is KRCRBIGAEHUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4O5S/c8-6(7(9,10)11,17(13,14)15)5(12)16-3-4-1-2-4/h4H,1-3H2,(H,13,14,15).
What are the key properties of 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid has a molecular weight of 280.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 89322155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).