octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

C29H9F2NO7S — CID 90985724

IUPACoctadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C29H9F2NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-28(35)29(30,31)40(36,37)39-32-26(33)24-22-18-19-23(21-22)25(24)27(32)34/h1,18-19,22-23,33-34H,21H2
InChIKeyZQWBVEBWZZEFPE-UHFFFAOYSA-N
MW553.45 g/mol
LogP0.55
Rot. Bonds4

About octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 90985724) has the molecular formula C29H9F2NO7S and a molecular weight of 553.45 g/mol. Its IUPAC name is octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 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 Nameoctadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
PubChem CID90985724
Molecular FormulaC29H9F2NO7S
Molecular Weight553.45 g/mol
Exact Mass553.01
IUPAC Nameoctadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C29H9F2NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-28(35)29(30,31)40(36,37)39-32-26(33)24-22-18-19-23(21-22)25(24)27(32)34/h1,18-19,22-23,33-34H,21H2
InChIKeyZQWBVEBWZZEFPE-UHFFFAOYSA-N
XLogP0.55
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 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 octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (CID 90985724) is octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 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 octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 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 octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is C#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 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 ZQWBVEBWZZEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H9F2NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-38-28(35)29(30,31)40(36,37)39-32-26(33)24-22-18-19-23(21-22)25(24)27(32)34/h1,18-19,22-23,33-34H,21H2.
What are the key properties of octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 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 553.45 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 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 90985724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).