[(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate

C18H16Cl2FNO4S — CID 58646961

IUPAC[(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate
SMILESCOc1c(C[C@@H](CC#N)OS(C)(=O)=O)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2FNO4S/c1-25-18-11(9-13(6-7-22)26-27(2,23)24)8-12(21)10-14(18)17-15(19)4-3-5-16(17)20/h3-5,8,10,13H,6,9H2,1-2H3/t13-/m1/s1
InChIKeyUDUWZIRDLVAKGB-CYBMUJFWSA-N
MW432.30 g/mol
LogP4.61
Rot. Bonds7

About [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate

[(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate (PubChem CID 58646961) has the molecular formula C18H16Cl2FNO4S and a molecular weight of 432.30 g/mol. Its IUPAC name is [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate
PubChem CID58646961
Molecular FormulaC18H16Cl2FNO4S
Molecular Weight432.30 g/mol
Exact Mass431.02
IUPAC Name[(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate
SMILESCOc1c(C[C@@H](CC#N)OS(C)(=O)=O)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2FNO4S/c1-25-18-11(9-13(6-7-22)26-27(2,23)24)8-12(21)10-14(18)17-15(19)4-3-5-16(17)20/h3-5,8,10,13H,6,9H2,1-2H3/t13-/m1/s1
InChIKeyUDUWZIRDLVAKGB-CYBMUJFWSA-N
XLogP4.61
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate (CID 58646961) is [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate is COc1c(C[C@@H](CC#N)OS(C)(=O)=O)cc(F)cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate?
The InChIKey is UDUWZIRDLVAKGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16Cl2FNO4S/c1-25-18-11(9-13(6-7-22)26-27(2,23)24)8-12(21)10-14(18)17-15(19)4-3-5-16(17)20/h3-5,8,10,13H,6,9H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate?
[(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate has a molecular weight of 432.30 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyano-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]propan-2-yl] methanesulfonate is sourced from PubChem (CID 58646961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).