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

C18H21F2NO7S — CID 91577676

IUPACcyclohexylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCC1CCCCC1)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C18H21F2NO7S/c19-18(20,17(24)27-9-10-4-2-1-3-5-10)29(25,26)28-21-15(22)13-11-6-7-12(8-11)14(13)16(21)23/h6-7,10-12,22-23H,1-5,8-9H2
InChIKeyJNLGSRKHTDZOQJ-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.51
Rot. Bonds6

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

cyclohexylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 91577676) has the molecular formula C18H21F2NO7S and a molecular weight of 433.43 g/mol. Its IUPAC name is cyclohexylmethyl 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 Namecyclohexylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
PubChem CID91577676
Molecular FormulaC18H21F2NO7S
Molecular Weight433.43 g/mol
Exact Mass433.10
IUPAC Namecyclohexylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCC1CCCCC1)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C18H21F2NO7S/c19-18(20,17(24)27-9-10-4-2-1-3-5-10)29(25,26)28-21-15(22)13-11-6-7-12(8-11)14(13)16(21)23/h6-7,10-12,22-23H,1-5,8-9H2
InChIKeyJNLGSRKHTDZOQJ-UHFFFAOYSA-N
XLogP2.51
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 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 cyclohexylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (CID 91577676) is cyclohexylmethyl 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 cyclohexylmethyl 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 cyclohexylmethyl 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(OCC1CCCCC1)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of cyclohexylmethyl 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 JNLGSRKHTDZOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO7S/c19-18(20,17(24)27-9-10-4-2-1-3-5-10)29(25,26)28-21-15(22)13-11-6-7-12(8-11)14(13)16(21)23/h6-7,10-12,22-23H,1-5,8-9H2.
What are the key properties of cyclohexylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
cyclohexylmethyl 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 433.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 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 91577676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).