2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid

C15H25FO6S — CID 166862990

IUPAC2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid
SMILESO=C(OCCCC1CC2CCCC(C1)C2)OCC(F)S(=O)(=O)O
InChIInChI=1S/C15H25FO6S/c16-14(23(18,19)20)10-22-15(17)21-6-2-5-13-8-11-3-1-4-12(7-11)9-13/h11-14H,1-10H2,(H,18,19,20)
InChIKeyPOMBJHFRYYUDRA-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.32
Rot. Bonds7

About 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid

2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid (PubChem CID 166862990) has the molecular formula C15H25FO6S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid
PubChem CID166862990
Molecular FormulaC15H25FO6S
Molecular Weight352.42 g/mol
Exact Mass352.14
IUPAC Name2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid
SMILESO=C(OCCCC1CC2CCCC(C1)C2)OCC(F)S(=O)(=O)O
InChIInChI=1S/C15H25FO6S/c16-14(23(18,19)20)10-22-15(17)21-6-2-5-13-8-11-3-1-4-12(7-11)9-13/h11-14H,1-10H2,(H,18,19,20)
InChIKeyPOMBJHFRYYUDRA-UHFFFAOYSA-N
XLogP3.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398
3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 148605201
(5,5,6-trifluoro-6-methylheptyl) 3-(3-bicyclo[3.3.1]nonanyl)propanoate
CID 146948820
2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate
CID 129082408
4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-(2,2-difluorocyclopropyl)-2-fluoro-N-methylsulfonylbenzamide
CID 123438827
3-[2-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 129106061
bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
CID 175440767
2-[3-(3-bicyclo[3.2.1]octanyl)propanoyloxy]-3,3,3-trifluoropropane-1-sulfonic acid
CID 162607525
4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
CID 163492168
(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid
CID 130192317
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid?
The IUPAC name of 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid (CID 166862990) is 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid.
What is the SMILES notation for 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid?
The canonical SMILES for 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid is O=C(OCCCC1CC2CCCC(C1)C2)OCC(F)S(=O)(=O)O.
What is the InChIKey of 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid?
The InChIKey is POMBJHFRYYUDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FO6S/c16-14(23(18,19)20)10-22-15(17)21-6-2-5-13-8-11-3-1-4-12(7-11)9-13/h11-14H,1-10H2,(H,18,19,20).
What are the key properties of 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid?
2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid has a molecular weight of 352.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bicyclo[3.3.1]nonanyl)propoxycarbonyloxy]-1-fluoroethanesulfonic acid is sourced from PubChem (CID 166862990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).