[2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate

C16H20FN3O6S — CID 143391155

IUPAC[2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)C2OC3OC(C)(C)OC3C2N=[N+]=[N-])cc1
InChIInChI=1S/C16H20FN3O6S/c1-9-4-6-10(7-5-9)27(21,22)23-8-11(17)13-12(19-20-18)14-15(24-13)26-16(2,3)25-14/h4-7,11-15H,8H2,1-3H3
InChIKeyQQWAOAPVSRAFSV-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.59
Rot. Bonds6

About [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate

[2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate (PubChem CID 143391155) has the molecular formula C16H20FN3O6S and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate
PubChem CID143391155
Molecular FormulaC16H20FN3O6S
Molecular Weight401.42 g/mol
Exact Mass401.11
IUPAC Name[2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)C2OC3OC(C)(C)OC3C2N=[N+]=[N-])cc1
InChIInChI=1S/C16H20FN3O6S/c1-9-4-6-10(7-5-9)27(21,22)23-8-11(17)13-12(19-20-18)14-15(24-13)26-16(2,3)25-14/h4-7,11-15H,8H2,1-3H3
InChIKeyQQWAOAPVSRAFSV-UHFFFAOYSA-N
XLogP2.59
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate (CID 143391155) is [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)C2OC3OC(C)(C)OC3C2N=[N+]=[N-])cc1.
What is the InChIKey of [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate?
The InChIKey is QQWAOAPVSRAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O6S/c1-9-4-6-10(7-5-9)27(21,22)23-8-11(17)13-12(19-20-18)14-15(24-13)26-16(2,3)25-14/h4-7,11-15H,8H2,1-3H3.
What are the key properties of [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate?
[2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate has a molecular weight of 401.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-fluoroethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 143391155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).