2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid

C9H14F2O5S — CID 87141583

IUPAC2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1CCCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H14F2O5S/c10-9(11,17(13,14)15)8(12)16-7-5-3-1-2-4-6-7/h7H,1-6H2,(H,13,14,15)
InChIKeyWGYGRZNGNQPVKW-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.73
Rot. Bonds3

About 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid

2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87141583) has the molecular formula C9H14F2O5S and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87141583
Molecular FormulaC9H14F2O5S
Molecular Weight272.27 g/mol
Exact Mass272.05
IUPAC Name2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OC1CCCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H14F2O5S/c10-9(11,17(13,14)15)8(12)16-7-5-3-1-2-4-6-7/h7H,1-6H2,(H,13,14,15)
InChIKeyWGYGRZNGNQPVKW-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.73
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 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid (CID 87141583) is 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OC1CCCCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is WGYGRZNGNQPVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O5S/c10-9(11,17(13,14)15)8(12)16-7-5-3-1-2-4-6-7/h7H,1-6H2,(H,13,14,15).
What are the key properties of 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid?
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 272.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87141583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).