1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid

C14H20F2O7S — CID 87141658

IUPAC1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid
SMILESCCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C14H20F2O7S/c1-2-5-13(7-9-3-4-10(13)6-9)23-11(17)8-22-12(18)14(15,16)24(19,20)21/h9-10H,2-8H2,1H3,(H,19,20,21)
InChIKeyMETSCPQJWXCJEO-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.91
Rot. Bonds7

About 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid (PubChem CID 87141658) has the molecular formula C14H20F2O7S and a molecular weight of 370.37 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid
PubChem CID87141658
Molecular FormulaC14H20F2O7S
Molecular Weight370.37 g/mol
Exact Mass370.09
IUPAC Name1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid
SMILESCCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C14H20F2O7S/c1-2-5-13(7-9-3-4-10(13)6-9)23-11(17)8-22-12(18)14(15,16)24(19,20)21/h9-10H,2-8H2,1H3,(H,19,20,21)
InChIKeyMETSCPQJWXCJEO-UHFFFAOYSA-N
XLogP1.91
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.91
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-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid (CID 87141658) is 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid is CCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid?
The InChIKey is METSCPQJWXCJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O7S/c1-2-5-13(7-9-3-4-10(13)6-9)23-11(17)8-22-12(18)14(15,16)24(19,20)21/h9-10H,2-8H2,1H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid has a molecular weight of 370.37 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 87141658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).