2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C15H22F2O7S — CID 87141659

IUPAC2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C15H22F2O7S/c1-2-3-6-14(8-10-4-5-11(14)7-10)24-12(18)9-23-13(19)15(16,17)25(20,21)22/h10-11H,2-9H2,1H3,(H,20,21,22)
InChIKeyIUIMJDVWQYBOIH-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.30
Rot. Bonds8

About 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87141659) has the molecular formula C15H22F2O7S and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87141659
Molecular FormulaC15H22F2O7S
Molecular Weight384.40 g/mol
Exact Mass384.11
IUPAC Name2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C15H22F2O7S/c1-2-3-6-14(8-10-4-5-11(14)7-10)24-12(18)9-23-13(19)15(16,17)25(20,21)22/h10-11H,2-9H2,1H3,(H,20,21,22)
InChIKeyIUIMJDVWQYBOIH-UHFFFAOYSA-N
XLogP2.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.30
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 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 87141659) is 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2.
What is the InChIKey of 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is IUIMJDVWQYBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O7S/c1-2-3-6-14(8-10-4-5-11(14)7-10)24-12(18)9-23-13(19)15(16,17)25(20,21)22/h10-11H,2-9H2,1H3,(H,20,21,22).
What are the key properties of 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 384.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87141659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).