[(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate

C21H24FN3O5S — CID 118399731

IUPAC[(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@](N=[N+]=[N-])(c2ccccc2F)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H24FN3O5S/c1-15-8-10-16(11-9-15)31(26,27)29-13-12-21(24-25-23,17-6-4-5-7-18(17)22)19-14-28-20(2,3)30-19/h4-11,19H,12-14H2,1-3H3/t19-,21+/m0/s1
InChIKeyQGTRFPHZNZQKEJ-PZJWPPBQSA-N
MW449.50 g/mol
LogP4.59
Rot. Bonds8

About [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate

[(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate (PubChem CID 118399731) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate
PubChem CID118399731
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name[(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@](N=[N+]=[N-])(c2ccccc2F)[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C21H24FN3O5S/c1-15-8-10-16(11-9-15)31(26,27)29-13-12-21(24-25-23,17-6-4-5-7-18(17)22)19-14-28-20(2,3)30-19/h4-11,19H,12-14H2,1-3H3/t19-,21+/m0/s1
InChIKeyQGTRFPHZNZQKEJ-PZJWPPBQSA-N
XLogP4.59
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate (CID 118399731) is [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@](N=[N+]=[N-])(c2ccccc2F)[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is QGTRFPHZNZQKEJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-15-8-10-16(11-9-15)31(26,27)29-13-12-21(24-25-23,17-6-4-5-7-18(17)22)19-14-28-20(2,3)30-19/h4-11,19H,12-14H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate?
[(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 449.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-azido-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-fluorophenyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118399731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).