2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid

C13H14F2O5S — CID 89309614

IUPAC2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
SMILESC=C(C)c1ccc(C(=O)OCC(F)(F)CS(=O)(=O)O)cc1
InChIInChI=1S/C13H14F2O5S/c1-9(2)10-3-5-11(6-4-10)12(16)20-7-13(14,15)8-21(17,18)19/h3-6H,1,7-8H2,2H3,(H,17,18,19)
InChIKeyBVFOVCRMPZBWHU-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.40
Rot. Bonds6

About 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid

2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 89309614) has the molecular formula C13H14F2O5S and a molecular weight of 320.31 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID89309614
Molecular FormulaC13H14F2O5S
Molecular Weight320.31 g/mol
Exact Mass320.05
IUPAC Name2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
SMILESC=C(C)c1ccc(C(=O)OCC(F)(F)CS(=O)(=O)O)cc1
InChIInChI=1S/C13H14F2O5S/c1-9(2)10-3-5-11(6-4-10)12(16)20-7-13(14,15)8-21(17,18)19/h3-6H,1,7-8H2,2H3,(H,17,18,19)
InChIKeyBVFOVCRMPZBWHU-UHFFFAOYSA-N
XLogP2.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.40
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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Related Compounds

sulfanylmethyl 4-prop-1-en-2-ylbenzoate
CID 129179743
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
2,2,2-trifluoro-1-(4-prop-1-en-2-ylphenyl)ethanone
CID 45081112
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
CID 158215988
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid
CID 170225248
2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
CID 58372354
[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate
CID 132942251

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid (CID 89309614) is 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid is C=C(C)c1ccc(C(=O)OCC(F)(F)CS(=O)(=O)O)cc1.
What is the InChIKey of 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is BVFOVCRMPZBWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5S/c1-9(2)10-3-5-11(6-4-10)12(16)20-7-13(14,15)8-21(17,18)19/h3-6H,1,7-8H2,2H3,(H,17,18,19).
What are the key properties of 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid?
2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 320.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 89309614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).