[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate

C24H21Cl2FO4S — CID 86609130

IUPAC[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C24H21Cl2FO4S/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/h3,6-13,18H,2,4-5,14H2,1H3/t18-/m1/s1
InChIKeyQZAZRCZCUWOMAE-GOSISDBHSA-N
MW495.40 g/mol
LogP6.60
Rot. Bonds5

About [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86609130) has the molecular formula C24H21Cl2FO4S and a molecular weight of 495.40 g/mol. Its IUPAC name is [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86609130
Molecular FormulaC24H21Cl2FO4S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1
InChIInChI=1S/C24H21Cl2FO4S/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/h3,6-13,18H,2,4-5,14H2,1H3/t18-/m1/s1
InChIKeyQZAZRCZCUWOMAE-GOSISDBHSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate (CID 86609130) is [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCCc3cc(F)cc(-c4c(Cl)cccc4Cl)c3O2)cc1.
What is the InChIKey of [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QZAZRCZCUWOMAE-GOSISDBHSA-N. The full InChI is InChI=1S/C24H21Cl2FO4S/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/h3,6-13,18H,2,4-5,14H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 495.40 g/mol, XLogP of 6.60, 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-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86609130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).