1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid

C13H10F2O8S2 — CID 118231731

IUPAC1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)Oc1cccc2sc(=O)oc12
InChIInChI=1S/C13H10F2O8S2/c1-7(5-21-6-13(14,15)25(18,19)20)11(16)22-8-3-2-4-9-10(8)23-12(17)24-9/h2-4H,1,5-6H2,(H,18,19,20)
InChIKeyOJNWCLDJKWFVHK-UHFFFAOYSA-N
MW396.35 g/mol
LogP1.81
Rot. Bonds7

About 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid

1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid (PubChem CID 118231731) has the molecular formula C13H10F2O8S2 and a molecular weight of 396.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid
PubChem CID118231731
Molecular FormulaC13H10F2O8S2
Molecular Weight396.35 g/mol
Exact Mass395.98
IUPAC Name1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)Oc1cccc2sc(=O)oc12
InChIInChI=1S/C13H10F2O8S2/c1-7(5-21-6-13(14,15)25(18,19)20)11(16)22-8-3-2-4-9-10(8)23-12(17)24-9/h2-4H,1,5-6H2,(H,18,19,20)
InChIKeyOJNWCLDJKWFVHK-UHFFFAOYSA-N
XLogP1.81
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid (CID 118231731) is 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid is C=C(COCC(F)(F)S(=O)(=O)O)C(=O)Oc1cccc2sc(=O)oc12.
What is the InChIKey of 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid?
The InChIKey is OJNWCLDJKWFVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O8S2/c1-7(5-21-6-13(14,15)25(18,19)20)11(16)22-8-3-2-4-9-10(8)23-12(17)24-9/h2-4H,1,5-6H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid?
1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid has a molecular weight of 396.35 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(2-oxo-1,3-benzoxathiol-7-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonic acid is sourced from PubChem (CID 118231731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).