[(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C17H15F3O5S — CID 11111868

IUPAC[(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc(C(F)(F)F)cc3O2)cc1
InChIInChI=1S/C17H15F3O5S/c1-11-2-5-14(6-3-11)26(21,22)24-10-13-9-23-15-7-4-12(17(18,19)20)8-16(15)25-13/h2-8,13H,9-10H2,1H3/t13-/m1/s1
InChIKeyGMPCGVPMZQXOTB-CYBMUJFWSA-N
MW388.36 g/mol
LogP3.56
Rot. Bonds4

About [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11111868) has the molecular formula C17H15F3O5S and a molecular weight of 388.36 g/mol. Its IUPAC name is [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID11111868
Molecular FormulaC17H15F3O5S
Molecular Weight388.36 g/mol
Exact Mass388.06
IUPAC Name[(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc(C(F)(F)F)cc3O2)cc1
InChIInChI=1S/C17H15F3O5S/c1-11-2-5-14(6-3-11)26(21,22)24-10-13-9-23-15-7-4-12(17(18,19)20)8-16(15)25-13/h2-8,13H,9-10H2,1H3/t13-/m1/s1
InChIKeyGMPCGVPMZQXOTB-CYBMUJFWSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate 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 [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 11111868) is [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3ccc(C(F)(F)F)cc3O2)cc1.
What is the InChIKey of [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GMPCGVPMZQXOTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15F3O5S/c1-11-2-5-14(6-3-11)26(21,22)24-10-13-9-23-15-7-4-12(17(18,19)20)8-16(15)25-13/h2-8,13H,9-10H2,1H3/t13-/m1/s1.
What are the key properties of [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 388.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).