(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C18H19F4NO5S — CID 123896429

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H19F4NO5S/c19-17(20,12-6-8-1-2-9(12)5-8)18(21,22)29(26,27)28-23-15(24)13-10-3-4-11(7-10)14(13)16(23)25/h3-4,8-12,24-25H,1-2,5-7H2
InChIKeyHNDNKTVGXIHJHY-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.46
Rot. Bonds5

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 123896429) has the molecular formula C18H19F4NO5S and a molecular weight of 437.41 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID123896429
Molecular FormulaC18H19F4NO5S
Molecular Weight437.41 g/mol
Exact Mass437.09
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H19F4NO5S/c19-17(20,12-6-8-1-2-9(12)5-8)18(21,22)29(26,27)28-23-15(24)13-10-3-4-11(7-10)14(13)16(23)25/h3-4,8-12,24-25H,1-2,5-7H2
InChIKeyHNDNKTVGXIHJHY-UHFFFAOYSA-N
XLogP3.46
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 90762748
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
4-(trifluoromethylsulfonyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123169723
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87984539
1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine
CID 161300570
(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87760910
[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87903046
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane
CID 89413784
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 123896429) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is HNDNKTVGXIHJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4NO5S/c19-17(20,12-6-8-1-2-9(12)5-8)18(21,22)29(26,27)28-23-15(24)13-10-3-4-11(7-10)14(13)16(23)25/h3-4,8-12,24-25H,1-2,5-7H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 437.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 123896429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).