1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid

C7H10F2O5S — CID 129070614

IUPAC1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
SMILESCC/C=C/C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H10F2O5S/c1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h3-4H,2,5H2,1H3,(H,11,12,13)/b4-3+
InChIKeyBEWGTBXMGZTYGY-ONEGZZNKSA-N
MW244.21 g/mol
LogP0.98
Rot. Bonds5

About 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid

1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid (PubChem CID 129070614) has the molecular formula C7H10F2O5S and a molecular weight of 244.21 g/mol. Its IUPAC name is 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
PubChem CID129070614
Molecular FormulaC7H10F2O5S
Molecular Weight244.21 g/mol
Exact Mass244.02
IUPAC Name1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
SMILESCC/C=C/C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H10F2O5S/c1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h3-4H,2,5H2,1H3,(H,11,12,13)/b4-3+
InChIKeyBEWGTBXMGZTYGY-ONEGZZNKSA-N
XLogP0.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl pent-2-enoate
CID 141038283
2-aminoethyl pent-2-enoate;sulfuric acid
CID 174928511
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962
ethyl (Z)-pent-2-enoate
CID 11332473
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
CID 159477294
1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid
CID 87451250
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310069
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid (CID 129070614) is 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid is CC/C=C/C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid?
The InChIKey is BEWGTBXMGZTYGY-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10F2O5S/c1-2-3-4-6(10)14-5-7(8,9)15(11,12)13/h3-4H,2,5H2,1H3,(H,11,12,13)/b4-3+.
What are the key properties of 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid has a molecular weight of 244.21 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid is sourced from PubChem (CID 129070614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).