2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C17H28F2O5S — CID 88975224

IUPAC2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(COC(=O)C(F)(F)S(=O)(=O)O)C(CC)C1C2CCC(C2)C1C
InChIInChI=1S/C17H28F2O5S/c1-4-11(9-24-16(20)17(18,19)25(21,22)23)14(5-2)15-10(3)12-6-7-13(15)8-12/h10-15H,4-9H2,1-3H3,(H,21,22,23)
InChIKeyOOZPAEJNUXMYDV-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.74
Rot. Bonds8

About 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88975224) has the molecular formula C17H28F2O5S and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88975224
Molecular FormulaC17H28F2O5S
Molecular Weight382.47 g/mol
Exact Mass382.16
IUPAC Name2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC(COC(=O)C(F)(F)S(=O)(=O)O)C(CC)C1C2CCC(C2)C1C
InChIInChI=1S/C17H28F2O5S/c1-4-11(9-24-16(20)17(18,19)25(21,22)23)14(5-2)15-10(3)12-6-7-13(15)8-12/h10-15H,4-9H2,1-3H3,(H,21,22,23)
InChIKeyOOZPAEJNUXMYDV-UHFFFAOYSA-N
XLogP3.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Related Compounds

4-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 57793648
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid
CID 57872249
2-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 57872256
1,1-Difluoro-2-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid
CID 57896031
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonate
CID 58021610
1,1-Difluoro-2-oxo-2-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethanesulfonic acid
CID 58021611
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonate
CID 58372274
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58372344
3-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonate
CID 58422477
3-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422478
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445671
2-[5-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445754

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88975224) is 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC(COC(=O)C(F)(F)S(=O)(=O)O)C(CC)C1C2CCC(C2)C1C.
What is the InChIKey of 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is OOZPAEJNUXMYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O5S/c1-4-11(9-24-16(20)17(18,19)25(21,22)23)14(5-2)15-10(3)12-6-7-13(15)8-12/h10-15H,4-9H2,1-3H3,(H,21,22,23).
What are the key properties of 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 382.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88975224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).