2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile

C13H16FNO3S — CID 75389426

IUPAC2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile
SMILESCC(C)S(=O)(=O)CCCOc1cccc(F)c1C#N
InChIInChI=1S/C13H16FNO3S/c1-10(2)19(16,17)8-4-7-18-13-6-3-5-12(14)11(13)9-15/h3,5-6,10H,4,7-8H2,1-2H3
InChIKeyHQYJBKJMIVXSOG-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.29
Rot. Bonds6

About 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile

2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile (PubChem CID 75389426) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile
PubChem CID75389426
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile
SMILESCC(C)S(=O)(=O)CCCOc1cccc(F)c1C#N
InChIInChI=1S/C13H16FNO3S/c1-10(2)19(16,17)8-4-7-18-13-6-3-5-12(14)11(13)9-15/h3,5-6,10H,4,7-8H2,1-2H3
InChIKeyHQYJBKJMIVXSOG-UHFFFAOYSA-N
XLogP2.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile?
The IUPAC name of 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile (CID 75389426) is 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile?
The canonical SMILES for 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile is CC(C)S(=O)(=O)CCCOc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile?
The InChIKey is HQYJBKJMIVXSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-10(2)19(16,17)8-4-7-18-13-6-3-5-12(14)11(13)9-15/h3,5-6,10H,4,7-8H2,1-2H3.
What are the key properties of 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile?
2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile has a molecular weight of 285.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-propan-2-ylsulfonylpropoxy)benzonitrile is sourced from PubChem (CID 75389426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).