2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid

C10H14F2O7S2 — CID 159607376

IUPAC2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H14F2O7S2/c1-4(10(11,12)21(15,16)17)18-8-5-2-6-7(3-5)20(13,14)19-9(6)8/h4-9H,2-3H2,1H3,(H,15,16,17)
InChIKeyMRNNZFBXRSFWGX-UHFFFAOYSA-N
MW348.35 g/mol
LogP0.38
Rot. Bonds4

About 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid

2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid (PubChem CID 159607376) has the molecular formula C10H14F2O7S2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
PubChem CID159607376
Molecular FormulaC10H14F2O7S2
Molecular Weight348.35 g/mol
Exact Mass348.01
IUPAC Name2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H14F2O7S2/c1-4(10(11,12)21(15,16)17)18-8-5-2-6-7(3-5)20(13,14)19-9(6)8/h4-9H,2-3H2,1H3,(H,15,16,17)
InChIKeyMRNNZFBXRSFWGX-UHFFFAOYSA-N
XLogP0.38
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid with MolForge

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Related Compounds

4-[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]-1,1-difluoro-4-oxobutane-1-sulfonic acid
CID 118039474
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
CID 118213392
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789
(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58520277
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylidenebutanedioate
CID 89114045
N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide
CID 121380643
2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
CID 164747420
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
CID 89114082
CID 158332809
CID 158332809
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
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
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid (CID 159607376) is 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid is CC(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is MRNNZFBXRSFWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O7S2/c1-4(10(11,12)21(15,16)17)18-8-5-2-6-7(3-5)20(13,14)19-9(6)8/h4-9H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid?
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 348.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 159607376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).