1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid

C12H14F2O6S — CID 70331698

IUPAC1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
SMILESO=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)S(=O)O
InChIInChI=1S/C12H14F2O6S/c13-12(14,21(17)18)11(16)20-9-6-1-5-2-7(4-6)10(15)19-8(9)3-5/h5-9H,1-4H2,(H,17,18)
InChIKeyQGHREMVXPKRTPF-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.07
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid

1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid (PubChem CID 70331698) has the molecular formula C12H14F2O6S and a molecular weight of 324.30 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
PubChem CID70331698
Molecular FormulaC12H14F2O6S
Molecular Weight324.30 g/mol
Exact Mass324.05
IUPAC Name1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
SMILESO=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)S(=O)O
InChIInChI=1S/C12H14F2O6S/c13-12(14,21(17)18)11(16)20-9-6-1-5-2-7(4-6)10(15)19-8(9)3-5/h5-9H,1-4H2,(H,17,18)
InChIKeyQGHREMVXPKRTPF-UHFFFAOYSA-N
XLogP1.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid (CID 70331698) is 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid is O=C1OC2CC3CC1CC(C3)C2OC(=O)C(F)(F)S(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid?
The InChIKey is QGHREMVXPKRTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6S/c13-12(14,21(17)18)11(16)20-9-6-1-5-2-7(4-6)10(15)19-8(9)3-5/h5-9H,1-4H2,(H,17,18).
What are the key properties of 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid?
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid has a molecular weight of 324.30 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid is sourced from PubChem (CID 70331698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).