[(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C16H15FO5S — CID 10759436

IUPAC[(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3cccc(F)c3O2)cc1
InChIInChI=1S/C16H15FO5S/c1-11-5-7-13(8-6-11)23(18,19)21-10-12-9-20-15-4-2-3-14(17)16(15)22-12/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyXRHOOAVKNINMDW-GFCCVEGCSA-N
MW338.36 g/mol
LogP2.68
Rot. Bonds4

About [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10759436) has the molecular formula C16H15FO5S and a molecular weight of 338.36 g/mol. Its IUPAC name is [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID10759436
Molecular FormulaC16H15FO5S
Molecular Weight338.36 g/mol
Exact Mass338.06
IUPAC Name[(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3cccc(F)c3O2)cc1
InChIInChI=1S/C16H15FO5S/c1-11-5-7-13(8-6-11)23(18,19)21-10-12-9-20-15-4-2-3-14(17)16(15)22-12/h2-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyXRHOOAVKNINMDW-GFCCVEGCSA-N
XLogP2.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 10759436) is [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3cccc(F)c3O2)cc1.
What is the InChIKey of [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XRHOOAVKNINMDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15FO5S/c1-11-5-7-13(8-6-11)23(18,19)21-10-12-9-20-15-4-2-3-14(17)16(15)22-12/h2-8,12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 338.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10759436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).