1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid

C11H8F6O5S — CID 89185300

IUPAC1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid
SMILESO=C(OCc1ccccc1)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H8F6O5S/c12-10(13,14)9(11(15,16)17,23(19,20)21)8(18)22-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20,21)
InChIKeyFYVRKCXBXOMZEA-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.48
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid (PubChem CID 89185300) has the molecular formula C11H8F6O5S and a molecular weight of 366.24 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid
PubChem CID89185300
Molecular FormulaC11H8F6O5S
Molecular Weight366.24 g/mol
Exact Mass366.00
IUPAC Name1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid
SMILESO=C(OCc1ccccc1)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C11H8F6O5S/c12-10(13,14)9(11(15,16)17,23(19,20)21)8(18)22-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20,21)
InChIKeyFYVRKCXBXOMZEA-UHFFFAOYSA-N
XLogP2.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.48
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 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid (CID 89185300) is 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid is O=C(OCc1ccccc1)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid?
The InChIKey is FYVRKCXBXOMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O5S/c12-10(13,14)9(11(15,16)17,23(19,20)21)8(18)22-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20,21).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid has a molecular weight of 366.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-phenylmethoxycarbonylpropane-2-sulfonic acid is sourced from PubChem (CID 89185300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).