[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C22H18Cl2O5S — CID 87756379

IUPAC[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3cccc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H18Cl2O5S/c1-14-8-10-16(11-9-14)30(25,26)28-13-15-12-27-20-7-2-4-17(22(20)29-15)21-18(23)5-3-6-19(21)24/h2-11,15H,12-13H2,1H3/t15-/m1/s1
InChIKeyOUPFKVVIZKMOHW-OAHLLOKOSA-N
MW465.35 g/mol
LogP5.51
Rot. Bonds5

About [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87756379) has the molecular formula C22H18Cl2O5S and a molecular weight of 465.35 g/mol. Its IUPAC name is [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID87756379
Molecular FormulaC22H18Cl2O5S
Molecular Weight465.35 g/mol
Exact Mass464.03
IUPAC Name[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3cccc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H18Cl2O5S/c1-14-8-10-16(11-9-14)30(25,26)28-13-15-12-27-20-7-2-4-17(22(20)29-15)21-18(23)5-3-6-19(21)24/h2-11,15H,12-13H2,1H3/t15-/m1/s1
InChIKeyOUPFKVVIZKMOHW-OAHLLOKOSA-N
XLogP5.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.51
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-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 87756379) is [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3cccc(-c4c(Cl)cccc4Cl)c3O2)cc1.
What is the InChIKey of [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OUPFKVVIZKMOHW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18Cl2O5S/c1-14-8-10-16(11-9-14)30(25,26)28-13-15-12-27-20-7-2-4-17(22(20)29-15)21-18(23)5-3-6-19(21)24/h2-11,15H,12-13H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 465.35 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87756379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).