[1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate

C14H18FNO3S — CID 71512668

IUPAC[1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(C)CC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)8-13(19-20(4,17)18)10-5-6-11(9-16)12(15)7-10/h5-7,13H,8H2,1-4H3
InChIKeyUZUQFKQWWQMAGO-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.15
Rot. Bonds4

About [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate

[1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate (PubChem CID 71512668) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate
PubChem CID71512668
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name[1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate
SMILESCC(C)(C)CC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)8-13(19-20(4,17)18)10-5-6-11(9-16)12(15)7-10/h5-7,13H,8H2,1-4H3
InChIKeyUZUQFKQWWQMAGO-UHFFFAOYSA-N
XLogP3.15
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.15
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 [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate?
The IUPAC name of [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate (CID 71512668) is [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate.
What is the SMILES notation for [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate?
The canonical SMILES for [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate is CC(C)(C)CC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1.
What is the InChIKey of [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate?
The InChIKey is UZUQFKQWWQMAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,3)8-13(19-20(4,17)18)10-5-6-11(9-16)12(15)7-10/h5-7,13H,8H2,1-4H3.
What are the key properties of [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate?
[1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate has a molecular weight of 299.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-3-fluorophenyl)-3,3-dimethylbutyl] methanesulfonate is sourced from PubChem (CID 71512668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).