[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate

C21H16ClFO5S — CID 86608724

IUPAC[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Oc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1
InChIInChI=1S/C21H16ClFO5S/c1-13-6-8-15(9-7-13)29(24,25)26-12-20-27-19-11-14(23)10-17(21(19)28-20)16-4-2-3-5-18(16)22/h2-11,20H,12H2,1H3
InChIKeyQWAXAOXQJBTWOX-UHFFFAOYSA-N
MW434.87 g/mol
LogP4.96
Rot. Bonds5

About [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate

[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86608724) has the molecular formula C21H16ClFO5S and a molecular weight of 434.87 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86608724
Molecular FormulaC21H16ClFO5S
Molecular Weight434.87 g/mol
Exact Mass434.04
IUPAC Name[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Oc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1
InChIInChI=1S/C21H16ClFO5S/c1-13-6-8-15(9-7-13)29(24,25)26-12-20-27-19-11-14(23)10-17(21(19)28-20)16-4-2-3-5-18(16)22/h2-11,20H,12H2,1H3
InChIKeyQWAXAOXQJBTWOX-UHFFFAOYSA-N
XLogP4.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.96
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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Related Compounds

[6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
CID 86608700
[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate
CID 141160402
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599331
[7-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599286
[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 87701528
[6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
CID 59378250
[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
CID 86609130
[9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
CID 87701344
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756379
[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599334
[(3S)-5-(2-chlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 25026657
[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599349

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate (CID 86608724) is [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Oc3cc(F)cc(-c4ccccc4Cl)c3O2)cc1.
What is the InChIKey of [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QWAXAOXQJBTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFO5S/c1-13-6-8-15(9-7-13)29(24,25)26-12-20-27-19-11-14(23)10-17(21(19)28-20)16-4-2-3-5-18(16)22/h2-11,20H,12H2,1H3.
What are the key properties of [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 434.87 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86608724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).