5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid

C14H18F2O7S — CID 166689809

IUPAC5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid
SMILESCC1(C(=O)O)C=C2CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C14H18F2O7S/c1-12(10(17)18)5-9-3-2-4-13(6-9,7-12)11(19)23-8-14(15,16)24(20,21)22/h5H,2-4,6-8H2,1H3,(H,17,18)(H,20,21,22)
InChIKeyUUGAZUVGDZLEGM-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.99
Rot. Bonds5

About 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid

5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid (PubChem CID 166689809) has the molecular formula C14H18F2O7S and a molecular weight of 368.35 g/mol. Its IUPAC name is 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid
PubChem CID166689809
Molecular FormulaC14H18F2O7S
Molecular Weight368.35 g/mol
Exact Mass368.07
IUPAC Name5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid
SMILESCC1(C(=O)O)C=C2CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C14H18F2O7S/c1-12(10(17)18)5-9-3-2-4-13(6-9,7-12)11(19)23-8-14(15,16)24(20,21)22/h5H,2-4,6-8H2,1H3,(H,17,18)(H,20,21,22)
InChIKeyUUGAZUVGDZLEGM-UHFFFAOYSA-N
XLogP1.99
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid?
The IUPAC name of 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid (CID 166689809) is 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid is CC1(C(=O)O)C=C2CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C2)C1.
What is the InChIKey of 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid?
The InChIKey is UUGAZUVGDZLEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O7S/c1-12(10(17)18)5-9-3-2-4-13(6-9,7-12)11(19)23-8-14(15,16)24(20,21)22/h5H,2-4,6-8H2,1H3,(H,17,18)(H,20,21,22).
What are the key properties of 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid?
5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid is sourced from PubChem (CID 166689809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).