1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid

C14H16F2O10S — CID 130375784

IUPAC1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid
SMILESO=C1CC2OC3OC4(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC4)OC3C2O1
InChIInChI=1S/C14H16F2O10S/c15-14(16,27(19,20)21)12(18)22-6-1-3-13(4-2-6)25-10-9-7(5-8(17)24-9)23-11(10)26-13/h6-7,9-11H,1-5H2,(H,19,20,21)
InChIKeyPCIPLBDGUSVUIF-UHFFFAOYSA-N
MW414.34 g/mol
LogP0.10
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid

1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid (PubChem CID 130375784) has the molecular formula C14H16F2O10S and a molecular weight of 414.34 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid
PubChem CID130375784
Molecular FormulaC14H16F2O10S
Molecular Weight414.34 g/mol
Exact Mass414.04
IUPAC Name1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid
SMILESO=C1CC2OC3OC4(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC4)OC3C2O1
InChIInChI=1S/C14H16F2O10S/c15-14(16,27(19,20)21)12(18)22-6-1-3-13(4-2-6)25-10-9-7(5-8(17)24-9)23-11(10)26-13/h6-7,9-11H,1-5H2,(H,19,20,21)
InChIKeyPCIPLBDGUSVUIF-UHFFFAOYSA-N
XLogP0.10
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid (CID 130375784) is 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid is O=C1CC2OC3OC4(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC4)OC3C2O1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid?
The InChIKey is PCIPLBDGUSVUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O10S/c15-14(16,27(19,20)21)12(18)22-6-1-3-13(4-2-6)25-10-9-7(5-8(17)24-9)23-11(10)26-13/h6-7,9-11H,1-5H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid?
1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid has a molecular weight of 414.34 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxyethanesulfonic acid is sourced from PubChem (CID 130375784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).