1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

C15H20F2O8S — CID 165034443

IUPAC1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CCC(C2)C1C(=O)OCC1CO1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O8S/c1-7(15(16,17)26(20,21)22)25-14(19)12-9-3-2-8(4-9)11(12)13(18)24-6-10-5-23-10/h7-12H,2-6H2,1H3,(H,20,21,22)
InChIKeyJFQXYHYXELOBKF-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.00
Rot. Bonds7

About 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 165034443) has the molecular formula C15H20F2O8S and a molecular weight of 398.38 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID165034443
Molecular FormulaC15H20F2O8S
Molecular Weight398.38 g/mol
Exact Mass398.08
IUPAC Name1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)C1C2CCC(C2)C1C(=O)OCC1CO1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H20F2O8S/c1-7(15(16,17)26(20,21)22)25-14(19)12-9-3-2-8(4-9)11(12)13(18)24-6-10-5-23-10/h7-12H,2-6H2,1H3,(H,20,21,22)
InChIKeyJFQXYHYXELOBKF-UHFFFAOYSA-N
XLogP1.00
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-[3-[(3-methyloxetan-3-yl)methoxycarbonyl]bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 164947467
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165023301
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163658424
1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid
CID 89086600
1,1-difluoro-2-[2-[(3-methyloxetan-3-yl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 165039043
1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]oxyethanesulfonic acid
CID 164777696
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89393189
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
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (CID 165034443) is 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is CC(OC(=O)C1C2CCC(C2)C1C(=O)OCC1CO1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is JFQXYHYXELOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O8S/c1-7(15(16,17)26(20,21)22)25-14(19)12-9-3-2-8(4-9)11(12)13(18)24-6-10-5-23-10/h7-12H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[3-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 398.38 g/mol, XLogP of 1.00, 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-(oxiran-2-ylmethoxycarbonyl)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 165034443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).