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

C12H16F2O7S — CID 87141701

IUPAC1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C12H16F2O7S/c1-11(5-7-2-3-8(11)4-7)21-9(15)6-20-10(16)12(13,14)22(17,18)19/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeyWIUNUUXZJMXUSN-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.13
Rot. Bonds5

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

1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid (PubChem CID 87141701) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid
PubChem CID87141701
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2
InChIInChI=1S/C12H16F2O7S/c1-11(5-7-2-3-8(11)4-7)21-9(15)6-20-10(16)12(13,14)22(17,18)19/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeyWIUNUUXZJMXUSN-UHFFFAOYSA-N
XLogP1.13
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid (CID 87141701) is 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid is CC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CC2CCC1C2.
What is the InChIKey of 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid?
The InChIKey is WIUNUUXZJMXUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c1-11(5-7-2-3-8(11)4-7)21-9(15)6-20-10(16)12(13,14)22(17,18)19/h7-8H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid has a molecular weight of 342.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87141701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).