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

C18H19F2NO7S — CID 90971791

IUPAC2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OC1CC2CCC1C2)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C18H19F2NO7S/c19-18(20,17(24)27-12-6-8-1-2-9(12)5-8)29(25,26)28-21-15(22)13-10-3-4-11(7-10)14(13)16(21)23/h3-4,8-12,22-23H,1-2,5-7H2
InChIKeyQNHTZGGQTTWLTP-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.12
Rot. Bonds5

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

2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 90971791) has the molecular formula C18H19F2NO7S and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
PubChem CID90971791
Molecular FormulaC18H19F2NO7S
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OC1CC2CCC1C2)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C18H19F2NO7S/c19-18(20,17(24)27-12-6-8-1-2-9(12)5-8)29(25,26)28-21-15(22)13-10-3-4-11(7-10)14(13)16(21)23/h3-4,8-12,22-23H,1-2,5-7H2
InChIKeyQNHTZGGQTTWLTP-UHFFFAOYSA-N
XLogP2.12
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (CID 90971791) is 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is O=C(OC1CC2CCC1C2)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The InChIKey is QNHTZGGQTTWLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO7S/c19-18(20,17(24)27-12-6-8-1-2-9(12)5-8)29(25,26)28-21-15(22)13-10-3-4-11(7-10)14(13)16(21)23/h3-4,8-12,22-23H,1-2,5-7H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate has a molecular weight of 431.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is sourced from PubChem (CID 90971791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).