4-(4-fluorophenyl)sulfonylbutanenitrile

C10H10FNO2S — CID 64691387

IUPAC4-(4-fluorophenyl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H10FNO2S/c11-9-3-5-10(6-4-9)15(13,14)8-2-1-7-12/h3-6H,1-2,8H2
InChIKeyQKPBCMREXDUKQF-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.90
Rot. Bonds4

About 4-(4-fluorophenyl)sulfonylbutanenitrile

4-(4-fluorophenyl)sulfonylbutanenitrile (PubChem CID 64691387) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonylbutanenitrile
PubChem CID64691387
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name4-(4-fluorophenyl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H10FNO2S/c11-9-3-5-10(6-4-9)15(13,14)8-2-1-7-12/h3-6H,1-2,8H2
InChIKeyQKPBCMREXDUKQF-UHFFFAOYSA-N
XLogP1.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-fluorophenyl)sulfonylbutanenitrile?
The IUPAC name of 4-(4-fluorophenyl)sulfonylbutanenitrile (CID 64691387) is 4-(4-fluorophenyl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonylbutanenitrile?
The canonical SMILES for 4-(4-fluorophenyl)sulfonylbutanenitrile is N#CCCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonylbutanenitrile?
The InChIKey is QKPBCMREXDUKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c11-9-3-5-10(6-4-9)15(13,14)8-2-1-7-12/h3-6H,1-2,8H2.
What are the key properties of 4-(4-fluorophenyl)sulfonylbutanenitrile?
4-(4-fluorophenyl)sulfonylbutanenitrile has a molecular weight of 227.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonylbutanenitrile is sourced from PubChem (CID 64691387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).