[(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C22H17Cl2FO5S — CID 25111868

IUPAC[(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H17Cl2FO5S/c1-13-5-7-16(8-6-13)31(26,27)29-12-15-11-28-20-10-14(25)9-17(22(20)30-15)21-18(23)3-2-4-19(21)24/h2-10,15H,11-12H2,1H3/t15-/m1/s1
InChIKeyDCKXJUOJWKOGPU-OAHLLOKOSA-N
MW483.34 g/mol
LogP5.65
Rot. Bonds5

About [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 25111868) has the molecular formula C22H17Cl2FO5S and a molecular weight of 483.34 g/mol. Its IUPAC name is [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID25111868
Molecular FormulaC22H17Cl2FO5S
Molecular Weight483.34 g/mol
Exact Mass482.02
IUPAC Name[(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C22H17Cl2FO5S/c1-13-5-7-16(8-6-13)31(26,27)29-12-15-11-28-20-10-14(25)9-17(22(20)30-15)21-18(23)3-2-4-19(21)24/h2-10,15H,11-12H2,1H3/t15-/m1/s1
InChIKeyDCKXJUOJWKOGPU-OAHLLOKOSA-N
XLogP5.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.65
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)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 25111868) is [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1.
What is the InChIKey of [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DCKXJUOJWKOGPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H17Cl2FO5S/c1-13-5-7-16(8-6-13)31(26,27)29-12-15-11-28-20-10-14(25)9-17(22(20)30-15)21-18(23)3-2-4-19(21)24/h2-10,15H,11-12H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-5-(2,6-dichlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 483.34 g/mol, XLogP of 5.65, 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)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 25111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).