(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate

C12H17F2NO4S — CID 129302188

IUPAC(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
SMILESNS(=O)(=O)C(F)(F)COC(=O)C12CC3CC(CC1C3)C2
InChIInChI=1S/C12H17F2NO4S/c13-12(14,20(15,17)18)6-19-10(16)11-4-7-1-8(5-11)3-9(11)2-7/h7-9H,1-6H2,(H2,15,17,18)
InChIKeyWKBQJSXSECGDRO-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.24
Rot. Bonds4

About (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate

(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate (PubChem CID 129302188) has the molecular formula C12H17F2NO4S and a molecular weight of 309.33 g/mol. Its IUPAC name is (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
PubChem CID129302188
Molecular FormulaC12H17F2NO4S
Molecular Weight309.33 g/mol
Exact Mass309.08
IUPAC Name(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
SMILESNS(=O)(=O)C(F)(F)COC(=O)C12CC3CC(CC1C3)C2
InChIInChI=1S/C12H17F2NO4S/c13-12(14,20(15,17)18)6-19-10(16)11-4-7-1-8(5-11)3-9(11)2-7/h7-9H,1-6H2,(H2,15,17,18)
InChIKeyWKBQJSXSECGDRO-UHFFFAOYSA-N
XLogP1.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910579
2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118265137
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-1-carbonyloxy)ethanesulfonic acid
CID 162575422
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 91242505
[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate
CID 122661216

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate?
The IUPAC name of (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate (CID 129302188) is (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate.
What is the SMILES notation for (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate?
The canonical SMILES for (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate is NS(=O)(=O)C(F)(F)COC(=O)C12CC3CC(CC1C3)C2.
What is the InChIKey of (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate?
The InChIKey is WKBQJSXSECGDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4S/c13-12(14,20(15,17)18)6-19-10(16)11-4-7-1-8(5-11)3-9(11)2-7/h7-9H,1-6H2,(H2,15,17,18).
What are the key properties of (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate?
(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate is sourced from PubChem (CID 129302188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).