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

C21H15Cl2FO4S2 — CID 59378226

IUPAC[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Oc3c(cc(F)cc3-c3c(Cl)cccc3Cl)S2)cc1
InChIInChI=1S/C21H15Cl2FO4S2/c1-12-5-7-14(8-6-12)30(25,26)27-11-19-28-21-15(9-13(24)10-18(21)29-19)20-16(22)3-2-4-17(20)23/h2-10,19H,11H2,1H3
InChIKeyGQHFKJRHPSLEGP-UHFFFAOYSA-N
MW485.39 g/mol
LogP6.32
Rot. Bonds5

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

[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59378226) has the molecular formula C21H15Cl2FO4S2 and a molecular weight of 485.39 g/mol. Its IUPAC name is [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID59378226
Molecular FormulaC21H15Cl2FO4S2
Molecular Weight485.39 g/mol
Exact Mass483.98
IUPAC Name[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Oc3c(cc(F)cc3-c3c(Cl)cccc3Cl)S2)cc1
InChIInChI=1S/C21H15Cl2FO4S2/c1-12-5-7-14(8-6-12)30(25,26)27-11-19-28-21-15(9-13(24)10-18(21)29-19)20-16(22)3-2-4-17(20)23/h2-10,19H,11H2,1H3
InChIKeyGQHFKJRHPSLEGP-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.32
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

1,3-Dichloro-5-[2-(4-ethylsulfonylphenyl)ethoxy]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162675227
[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dioxo-1,3lambda6-benzoxathiol-2-yl]methanamine
CID 24897918
[7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiol-2-yl]methanol
CID 59378213
Toluene-4-sulfonic acid 8-(2,6-dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-ylmethyl ester
CID 59378227
[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
CID 59378235
[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate
CID 59378240
(+/-)-[5-Fluoro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599116
[5-Fluoro-7-(2,6-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599254
(+/-)-[6-Fluoro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599286
(R)-(8-(2,6-dichlorophenyl)-6-fluoro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 86609115
(R)-(9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydrobenzo[b]oxepin-2-yl)methyl 4-methylbenzene-sulfonate
CID 86609131
(2R)-2-(2',4'-dichloro-6-fluoro-3-(prop-1-enyl)biphenyl-2-yloxy)but-3-enyl 4-methylbenzenesulfonate
CID 86609150

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate (CID 59378226) is [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Oc3c(cc(F)cc3-c3c(Cl)cccc3Cl)S2)cc1.
What is the InChIKey of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GQHFKJRHPSLEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FO4S2/c1-12-5-7-14(8-6-12)30(25,26)27-11-19-28-21-15(9-13(24)10-18(21)29-19)20-16(22)3-2-4-17(20)23/h2-10,19H,11H2,1H3.
What are the key properties of [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate?
[7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 485.39 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiol-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59378226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).