[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate

C18H19Cl2FO4S — CID 59813993

IUPAC[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate
SMILESCC[C@H](Cc1cc(F)cc(-c2c(Cl)cccc2Cl)c1OC)OS(C)(=O)=O
InChIInChI=1S/C18H19Cl2FO4S/c1-4-13(25-26(3,22)23)9-11-8-12(21)10-14(18(11)24-2)17-15(19)6-5-7-16(17)20/h5-8,10,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyVZROCOPPTGWPPA-CYBMUJFWSA-N
MW421.32 g/mol
LogP5.11
Rot. Bonds7

About [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate

[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate (PubChem CID 59813993) has the molecular formula C18H19Cl2FO4S and a molecular weight of 421.32 g/mol. Its IUPAC name is [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate
PubChem CID59813993
Molecular FormulaC18H19Cl2FO4S
Molecular Weight421.32 g/mol
Exact Mass420.04
IUPAC Name[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate
SMILESCC[C@H](Cc1cc(F)cc(-c2c(Cl)cccc2Cl)c1OC)OS(C)(=O)=O
InChIInChI=1S/C18H19Cl2FO4S/c1-4-13(25-26(3,22)23)9-11-8-12(21)10-14(18(11)24-2)17-15(19)6-5-7-16(17)20/h5-8,10,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyVZROCOPPTGWPPA-CYBMUJFWSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.11
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)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate (CID 59813993) is [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate is CC[C@H](Cc1cc(F)cc(-c2c(Cl)cccc2Cl)c1OC)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate?
The InChIKey is VZROCOPPTGWPPA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19Cl2FO4S/c1-4-13(25-26(3,22)23)9-11-8-12(21)10-14(18(11)24-2)17-15(19)6-5-7-16(17)20/h5-8,10,13H,4,9H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate?
[(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate has a molecular weight of 421.32 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]butan-2-yl] methanesulfonate is sourced from PubChem (CID 59813993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).