[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate

C17H19F4NO7S — CID 123402093

IUPAC[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate
SMILESCC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H19F4NO7S/c1-9(23)28-7-3-2-6-16(18,19)17(20,21)30(26,27)29-22-14(24)12-10-4-5-11(8-10)13(12)15(22)25/h4-5,10-11,24-25H,2-3,6-8H2,1H3
InChIKeyAJMZHGBZIYMILM-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.76
Rot. Bonds9

About [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate

[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate (PubChem CID 123402093) has the molecular formula C17H19F4NO7S and a molecular weight of 457.40 g/mol. Its IUPAC name is [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate.

Molecular Properties

Compound Name[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate
PubChem CID123402093
Molecular FormulaC17H19F4NO7S
Molecular Weight457.40 g/mol
Exact Mass457.08
IUPAC Name[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate
SMILESCC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C17H19F4NO7S/c1-9(23)28-7-3-2-6-16(18,19)17(20,21)30(26,27)29-22-14(24)12-10-4-5-11(8-10)13(12)15(22)25/h4-5,10-11,24-25H,2-3,6-8H2,1H3
InChIKeyAJMZHGBZIYMILM-UHFFFAOYSA-N
XLogP2.76
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate?
The IUPAC name of [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate (CID 123402093) is [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate.
What is the SMILES notation for [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate?
The canonical SMILES for [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate is CC(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate?
The InChIKey is AJMZHGBZIYMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO7S/c1-9(23)28-7-3-2-6-16(18,19)17(20,21)30(26,27)29-22-14(24)12-10-4-5-11(8-10)13(12)15(22)25/h4-5,10-11,24-25H,2-3,6-8H2,1H3.
What are the key properties of [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate?
[6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate has a molecular weight of 457.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate is sourced from PubChem (CID 123402093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).