(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

C13H8F9NO6S — CID 91365948

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9NO6S/c14-10(15,16)11(17,18)28-12(19,20)13(21,22)30(26,27)29-23-8(24)6-4-1-2-5(3-4)7(6)9(23)25/h1-2,4-5,24-25H,3H2
InChIKeyMWZNEQRHYVTIRB-UHFFFAOYSA-N
MW477.26 g/mol
LogP3.16
Rot. Bonds6

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (PubChem CID 91365948) has the molecular formula C13H8F9NO6S and a molecular weight of 477.26 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
PubChem CID91365948
Molecular FormulaC13H8F9NO6S
Molecular Weight477.26 g/mol
Exact Mass476.99
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F9NO6S/c14-10(15,16)11(17,18)28-12(19,20)13(21,22)30(26,27)29-23-8(24)6-4-1-2-5(3-4)7(6)9(23)25/h1-2,4-5,24-25H,3H2
InChIKeyMWZNEQRHYVTIRB-UHFFFAOYSA-N
XLogP3.16
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (CID 91365948) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2C1)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The InChIKey is MWZNEQRHYVTIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F9NO6S/c14-10(15,16)11(17,18)28-12(19,20)13(21,22)30(26,27)29-23-8(24)6-4-1-2-5(3-4)7(6)9(23)25/h1-2,4-5,24-25H,3H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate has a molecular weight of 477.26 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 91365948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).