(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate

C12H13F2NO5S — CID 123265381

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate
SMILESCCC(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C12H13F2NO5S/c1-2-12(13,14)21(18,19)20-15-10(16)8-6-3-4-7(5-6)9(8)11(15)17/h3-4,6-7,16-17H,2,5H2,1H3
InChIKeyKGHWNCPQDFJTON-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.80
Rot. Bonds4

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

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate (PubChem CID 123265381) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 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-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate
PubChem CID123265381
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate
SMILESCCC(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C12H13F2NO5S/c1-2-12(13,14)21(18,19)20-15-10(16)8-6-3-4-7(5-6)9(8)11(15)17/h3-4,6-7,16-17H,2,5H2,1H3
InChIKeyKGHWNCPQDFJTON-UHFFFAOYSA-N
XLogP1.80
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-difluoropropane-1-sulfonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate (CID 123265381) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate.
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-difluoropropane-1-sulfonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate is CCC(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate?
The InChIKey is KGHWNCPQDFJTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c1-2-12(13,14)21(18,19)20-15-10(16)8-6-3-4-7(5-6)9(8)11(15)17/h3-4,6-7,16-17H,2,5H2,1H3.
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-difluoropropane-1-sulfonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate has a molecular weight of 321.30 g/mol, XLogP of 1.80, 4 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) 1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 123265381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).