1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid

C11H12F2O7S — CID 146387715

IUPAC1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid
SMILESO=C1OC2C3C[C@@H](CC13)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F2O7S/c12-11(13,21(16,17)18)3-19-10(15)7-4-1-5-6(2-4)9(14)20-8(5)7/h4-8H,1-3H2,(H,16,17,18)/t4-,5?,6?,7?,8?/m0/s1
InChIKeyVGEMTCKCAKMKLA-DKBGPPMCSA-N
MW326.27 g/mol
LogP0.21
Rot. Bonds4

About 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid (PubChem CID 146387715) has the molecular formula C11H12F2O7S and a molecular weight of 326.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid
PubChem CID146387715
Molecular FormulaC11H12F2O7S
Molecular Weight326.27 g/mol
Exact Mass326.03
IUPAC Name1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid
SMILESO=C1OC2C3C[C@@H](CC13)C2C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H12F2O7S/c12-11(13,21(16,17)18)3-19-10(15)7-4-1-5-6(2-4)9(14)20-8(5)7/h4-8H,1-3H2,(H,16,17,18)/t4-,5?,6?,7?,8?/m0/s1
InChIKeyVGEMTCKCAKMKLA-DKBGPPMCSA-N
XLogP0.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid (CID 146387715) is 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid is O=C1OC2C3C[C@@H](CC13)C2C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid?
The InChIKey is VGEMTCKCAKMKLA-DKBGPPMCSA-N. The full InChI is InChI=1S/C11H12F2O7S/c12-11(13,21(16,17)18)3-19-10(15)7-4-1-5-6(2-4)9(14)20-8(5)7/h4-8H,1-3H2,(H,16,17,18)/t4-,5?,6?,7?,8?/m0/s1.
What are the key properties of 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid has a molecular weight of 326.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 146387715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).