1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

C17H24F2O8S — CID 164947467

IUPAC1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CCC(C2)C1C(=O)OCC1(C)COC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H24F2O8S/c1-9(17(18,19)28(22,23)24)27-15(21)13-11-4-3-10(5-11)12(13)14(20)26-8-16(2)6-25-7-16/h9-13H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyPQDRFXFRXLPOFG-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.64
Rot. Bonds7

About 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 164947467) has the molecular formula C17H24F2O8S and a molecular weight of 426.43 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID164947467
Molecular FormulaC17H24F2O8S
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CCC(C2)C1C(=O)OCC1(C)COC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H24F2O8S/c1-9(17(18,19)28(22,23)24)27-15(21)13-11-4-3-10(5-11)12(13)14(20)26-8-16(2)6-25-7-16/h9-13H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyPQDRFXFRXLPOFG-UHFFFAOYSA-N
XLogP1.64
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 165039043
1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 165034443
1,1,3,3,3-pentafluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 129070545
2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163658424
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
2-[3-[(3-ethyloxetan-3-yl)methoxy]-2-[(3-ethyloxetan-3-yl)methoxymethyl]propanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165042425
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
CID 88593992
1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
CID 160651887
1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154992592
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89393189

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (CID 164947467) is 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is CC(OC(=O)C1C2CCC(C2)C1C(=O)OCC1(C)COC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is PQDRFXFRXLPOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O8S/c1-9(17(18,19)28(22,23)24)27-15(21)13-11-4-3-10(5-11)12(13)14(20)26-8-16(2)6-25-7-16/h9-13H,3-8H2,1-2H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 426.43 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 164947467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).