1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

C14H22F2O5S — CID 88902059

IUPAC1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H22F2O5S/c15-14(16,22(17,18)19)8-11-6-10-5-9(11)7-12(10)21-13-3-1-2-4-20-13/h9-13H,1-8H2,(H,17,18,19)
InChIKeyGMKMFGCHYMRUSI-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.82
Rot. Bonds5

About 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid

1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (PubChem CID 88902059) has the molecular formula C14H22F2O5S and a molecular weight of 340.39 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
PubChem CID88902059
Molecular FormulaC14H22F2O5S
Molecular Weight340.39 g/mol
Exact Mass340.12
IUPAC Name1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C14H22F2O5S/c15-14(16,22(17,18)19)8-11-6-10-5-9(11)7-12(10)21-13-3-1-2-4-20-13/h9-13H,1-8H2,(H,17,18,19)
InChIKeyGMKMFGCHYMRUSI-UHFFFAOYSA-N
XLogP2.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid (CID 88902059) is 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is O=S(=O)(O)C(F)(F)CC1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
The InChIKey is GMKMFGCHYMRUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O5S/c15-14(16,22(17,18)19)8-11-6-10-5-9(11)7-12(10)21-13-3-1-2-4-20-13/h9-13H,1-8H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid?
1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid has a molecular weight of 340.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid is sourced from PubChem (CID 88902059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).