1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid

C10H8F4O5S — CID 89185282

IUPAC1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid
SMILESO=C(OCc1ccccc1)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H8F4O5S/c11-9(10(12,13)14,20(16,17)18)8(15)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,17,18)
InChIKeyQQRLOQJBMBHIHJ-UHFFFAOYSA-N
MW316.23 g/mol
LogP1.85
Rot. Bonds4

About 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid

1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid (PubChem CID 89185282) has the molecular formula C10H8F4O5S and a molecular weight of 316.23 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid
PubChem CID89185282
Molecular FormulaC10H8F4O5S
Molecular Weight316.23 g/mol
Exact Mass316.00
IUPAC Name1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid
SMILESO=C(OCc1ccccc1)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C10H8F4O5S/c11-9(10(12,13)14,20(16,17)18)8(15)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,17,18)
InChIKeyQQRLOQJBMBHIHJ-UHFFFAOYSA-N
XLogP1.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 51.85
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 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid (CID 89185282) is 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid is O=C(OCc1ccccc1)C(F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid?
The InChIKey is QQRLOQJBMBHIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O5S/c11-9(10(12,13)14,20(16,17)18)8(15)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,16,17,18).
What are the key properties of 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid has a molecular weight of 316.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3-oxo-3-phenylmethoxypropane-2-sulfonic acid is sourced from PubChem (CID 89185282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).