2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C11H12F2O11S2 — CID 89000367

IUPAC2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C11H12F2O11S2/c12-11(13,26(18,19)20)10(15)22-2-1-21-9(14)6-4-3-5-7(23-4)8(6)24-25(5,16)17/h4-8H,1-3H2,(H,18,19,20)
InChIKeyBKCZBRKKCJSSCU-UHFFFAOYSA-N
MW422.34 g/mol
LogP-1.56
Rot. Bonds6

About 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89000367) has the molecular formula C11H12F2O11S2 and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID89000367
Molecular FormulaC11H12F2O11S2
Molecular Weight422.34 g/mol
Exact Mass421.98
IUPAC Name2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C1C2CC3C(O2)C1OS3(=O)=O
InChIInChI=1S/C11H12F2O11S2/c12-11(13,26(18,19)20)10(15)22-2-1-21-9(14)6-4-3-5-7(23-4)8(6)24-25(5,16)17/h4-8H,1-3H2,(H,18,19,20)
InChIKeyBKCZBRKKCJSSCU-UHFFFAOYSA-N
XLogP-1.56
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89000367) is 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCCOC(=O)C(F)(F)S(=O)(=O)O)C1C2CC3C(O2)C1OS3(=O)=O.
What is the InChIKey of 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is BKCZBRKKCJSSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O11S2/c12-11(13,26(18,19)20)10(15)22-2-1-21-9(14)6-4-3-5-7(23-4)8(6)24-25(5,16)17/h4-8H,1-3H2,(H,18,19,20).
What are the key properties of 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 422.34 g/mol, XLogP of -1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89000367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).