2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane

C11H15FN6O3S — CID 160709513

IUPAC2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane
SMILESCc1ccc(S(=O)(=O)OCCN=[N+]=[N-])cc1.[N-]=[N+]=NCC[18F]
InChIInChI=1S/C9H11N3O3S.C2H4FN3/c1-8-2-4-9(5-3-8)16(13,14)15-7-6-11-12-10;3-1-2-5-6-4/h2-5H,6-7H2,1H3;1-2H2/i;3-1
InChIKeyRRQYCNVWYOZMTB-CNYCMMGWSA-N
MW329.35 g/mol
LogP3.28
Rot. Bonds7

About 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane

2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane (PubChem CID 160709513) has the molecular formula C11H15FN6O3S and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane.

Molecular Properties

Compound Name2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane
PubChem CID160709513
Molecular FormulaC11H15FN6O3S
Molecular Weight329.35 g/mol
Exact Mass329.09
IUPAC Name2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane
SMILESCc1ccc(S(=O)(=O)OCCN=[N+]=[N-])cc1.[N-]=[N+]=NCC[18F]
InChIInChI=1S/C9H11N3O3S.C2H4FN3/c1-8-2-4-9(5-3-8)16(13,14)15-7-6-11-12-10;3-1-2-5-6-4/h2-5H,6-7H2,1H3;1-2H2/i;3-1
InChIKeyRRQYCNVWYOZMTB-CNYCMMGWSA-N
XLogP3.28
TPSA140.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Ethyl p-methylbenzenesulfonate
CID 6638
Propyl p-toluenesulfonate
CID 69035
2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate
CID 2060597
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
Acetonitrile, 2-(((4-methylphenyl)sulfonyl)oxy)-
CID 84525
2-Fluoroethyl p-Toluenesulfonate
CID 256019
Benzenesulfonic acid, 4-methyl-, 4-fluorobutyl ester
CID 67943
3-Isocyanopropyl toluene-p-sulphonate
CID 5743615
3-Fluoroprop-1-yl toluene-4-sulphonate
CID 6366774
2,2-Difluoroethenyl 4-methylbenzene-1-sulfonate
CID 10977366
3,3,3-Trifluoroprop-1-yl toluene-4-sulphonate
CID 12635340

Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane?
The IUPAC name of 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane (CID 160709513) is 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane.
What is the SMILES notation for 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane?
The canonical SMILES for 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane is Cc1ccc(S(=O)(=O)OCCN=[N+]=[N-])cc1.[N-]=[N+]=NCC[18F].
What is the InChIKey of 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane?
The InChIKey is RRQYCNVWYOZMTB-CNYCMMGWSA-N. The full InChI is InChI=1S/C9H11N3O3S.C2H4FN3/c1-8-2-4-9(5-3-8)16(13,14)15-7-6-11-12-10;3-1-2-5-6-4/h2-5H,6-7H2,1H3;1-2H2/i;3-1.
What are the key properties of 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane?
2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane has a molecular weight of 329.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane is sourced from PubChem (CID 160709513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).