[(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate

C11H11ClFNO4S — CID 59516426

IUPAC[(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](F)COc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H11ClFNO4S/c1-19(15,16)18-7-10(13)6-17-11-3-2-9(12)4-8(11)5-14/h2-4,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyQZGVJHSFNCYFMV-SNVBAGLBSA-N
MW307.73 g/mol
LogP1.90
Rot. Bonds6

About [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate

[(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate (PubChem CID 59516426) has the molecular formula C11H11ClFNO4S and a molecular weight of 307.73 g/mol. Its IUPAC name is [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate
PubChem CID59516426
Molecular FormulaC11H11ClFNO4S
Molecular Weight307.73 g/mol
Exact Mass307.01
IUPAC Name[(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](F)COc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H11ClFNO4S/c1-19(15,16)18-7-10(13)6-17-11-3-2-9(12)4-8(11)5-14/h2-4,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyQZGVJHSFNCYFMV-SNVBAGLBSA-N
XLogP1.90
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 51.90
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 [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate?
The IUPAC name of [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate (CID 59516426) is [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate.
What is the SMILES notation for [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate?
The canonical SMILES for [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate is CS(=O)(=O)OC[C@H](F)COc1ccc(Cl)cc1C#N.
What is the InChIKey of [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate?
The InChIKey is QZGVJHSFNCYFMV-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11ClFNO4S/c1-19(15,16)18-7-10(13)6-17-11-3-2-9(12)4-8(11)5-14/h2-4,10H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate?
[(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate has a molecular weight of 307.73 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropyl] methanesulfonate is sourced from PubChem (CID 59516426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).