[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate

C24H19Cl2FO4S — CID 86609131

IUPAC[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C=CCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C24H19Cl2FO4S/c1-15-8-10-19(11-9-15)32(28,29)30-14-18-5-2-4-16-12-17(27)13-20(24(16)31-18)23-21(25)6-3-7-22(23)26/h2-3,5-13,18H,4,14H2,1H3/t18-/m1/s1
InChIKeyYHJZARSCWOOZDQ-GOSISDBHSA-N
MW493.38 g/mol
LogP6.37
Rot. Bonds5

About [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86609131) has the molecular formula C24H19Cl2FO4S and a molecular weight of 493.38 g/mol. Its IUPAC name is [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86609131
Molecular FormulaC24H19Cl2FO4S
Molecular Weight493.38 g/mol
Exact Mass492.04
IUPAC Name[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C=CCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C24H19Cl2FO4S/c1-15-8-10-19(11-9-15)32(28,29)30-14-18-5-2-4-16-12-17(27)13-20(24(16)31-18)23-21(25)6-3-7-22(23)26/h2-3,5-13,18H,4,14H2,1H3/t18-/m1/s1
InChIKeyYHJZARSCWOOZDQ-GOSISDBHSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[7-(4-Chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
CID 166445020
(6-fluoro-8-phenyl-3,4-dihydro-2H-chromen-2-yl)methyl 4-methylbenzenesulfonate
CID 18694201
(R)-(8-(2,6Dichlorophenyl)-6-fluoro-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl-4-methylbenzenesulfonate
CID 25111868
[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58646946
1-[3-(2,6-Dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl methanesulfonate
CID 58646947
Toluene-4-sulfonic acid 5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-ylmethyl ester
CID 59378226
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
[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate
CID 59813993
(+/-)-[7-(3-Chloro-4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599079
(+/-)-[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate (CID 86609131) is [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C=CCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1.
What is the InChIKey of [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YHJZARSCWOOZDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H19Cl2FO4S/c1-15-8-10-19(11-9-15)32(28,29)30-14-18-5-2-4-16-12-17(27)13-20(24(16)31-18)23-21(25)6-3-7-22(23)26/h2-3,5-13,18H,4,14H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 493.38 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,5-dihydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86609131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).