1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid

C10H12F2O8S2 — CID 89000406

IUPAC1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid
SMILESCC1C2CC3C1OS(=O)(=O)C3C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H12F2O8S2/c1-3-4-2-5-6(3)20-21(14,15)8(5)7(4)19-9(13)10(11,12)22(16,17)18/h3-8H,2H2,1H3,(H,16,17,18)
InChIKeyYRQKQCLZQQNMTH-UHFFFAOYSA-N
MW362.33 g/mol
LogP-0.24
Rot. Bonds3

About 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid (PubChem CID 89000406) has the molecular formula C10H12F2O8S2 and a molecular weight of 362.33 g/mol. Its IUPAC name is 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid
PubChem CID89000406
Molecular FormulaC10H12F2O8S2
Molecular Weight362.33 g/mol
Exact Mass361.99
IUPAC Name1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid
SMILESCC1C2CC3C1OS(=O)(=O)C3C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H12F2O8S2/c1-3-4-2-5-6(3)20-21(14,15)8(5)7(4)19-9(13)10(11,12)22(16,17)18/h3-8H,2H2,1H3,(H,16,17,18)
InChIKeyYRQKQCLZQQNMTH-UHFFFAOYSA-N
XLogP-0.24
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid (CID 89000406) is 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid is CC1C2CC3C1OS(=O)(=O)C3C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is YRQKQCLZQQNMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O8S2/c1-3-4-2-5-6(3)20-21(14,15)8(5)7(4)19-9(13)10(11,12)22(16,17)18/h3-8H,2H2,1H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 362.33 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89000406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).