1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid

C14H16F2O11S — CID 130375783

IUPAC1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
SMILESO=C1OC2C3OC4(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC4)OC3OC2C1O
InChIInChI=1S/C14H16F2O11S/c15-14(16,28(20,21)22)12(19)23-5-1-3-13(4-2-5)26-9-8-7(25-11(9)27-13)6(17)10(18)24-8/h5-9,11,17H,1-4H2,(H,20,21,22)
InChIKeyKYBYUPPGOAWLKA-UHFFFAOYSA-N
MW430.33 g/mol
LogP-0.92
Rot. Bonds3

About 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid (PubChem CID 130375783) has the molecular formula C14H16F2O11S and a molecular weight of 430.33 g/mol. Its IUPAC name is 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
PubChem CID130375783
Molecular FormulaC14H16F2O11S
Molecular Weight430.33 g/mol
Exact Mass430.04
IUPAC Name1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid
SMILESO=C1OC2C3OC4(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC4)OC3OC2C1O
InChIInChI=1S/C14H16F2O11S/c15-14(16,28(20,21)22)12(19)23-5-1-3-13(4-2-5)26-9-8-7(25-11(9)27-13)6(17)10(18)24-8/h5-9,11,17H,1-4H2,(H,20,21,22)
InChIKeyKYBYUPPGOAWLKA-UHFFFAOYSA-N
XLogP-0.92
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid (CID 130375783) is 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid is O=C1OC2C3OC4(CCC(OC(=O)C(F)(F)S(=O)(=O)O)CC4)OC3OC2C1O.
What is the InChIKey of 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
The InChIKey is KYBYUPPGOAWLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O11S/c15-14(16,28(20,21)22)12(19)23-5-1-3-13(4-2-5)26-9-8-7(25-11(9)27-13)6(17)10(18)24-8/h5-9,11,17H,1-4H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid has a molecular weight of 430.33 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl)oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 130375783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).