2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid

C12H14F2O5S — CID 160872272

IUPAC2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(O)OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H14F2O5S/c1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h3-8,11,15H,1H2,2H3,(H,16,17,18)
InChIKeySLXHCBIMQFMALP-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.21
Rot. Bonds6

About 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid

2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid (PubChem CID 160872272) has the molecular formula C12H14F2O5S and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid
PubChem CID160872272
Molecular FormulaC12H14F2O5S
Molecular Weight308.30 g/mol
Exact Mass308.05
IUPAC Name2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(O)OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H14F2O5S/c1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h3-8,11,15H,1H2,2H3,(H,16,17,18)
InChIKeySLXHCBIMQFMALP-UHFFFAOYSA-N
XLogP2.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid (CID 160872272) is 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid is C=Cc1ccc(C(O)OC(C)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is SLXHCBIMQFMALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5S/c1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h3-8,11,15H,1H2,2H3,(H,16,17,18).
What are the key properties of 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid?
2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 308.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 160872272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).