7-(benzenesulfinyl)-7-fluoroheptanenitrile

C13H16FNOS — CID 71347901

IUPAC7-(benzenesulfinyl)-7-fluoroheptanenitrile
SMILESN#CCCCCCC(F)S(=O)c1ccccc1
InChIInChI=1S/C13H16FNOS/c14-13(10-6-1-2-7-11-15)17(16)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10H2
InChIKeyPQYDCTQLYNNBOV-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.56
Rot. Bonds7

About 7-(benzenesulfinyl)-7-fluoroheptanenitrile

7-(benzenesulfinyl)-7-fluoroheptanenitrile (PubChem CID 71347901) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 7-(benzenesulfinyl)-7-fluoroheptanenitrile.

Molecular Properties

Compound Name7-(benzenesulfinyl)-7-fluoroheptanenitrile
PubChem CID71347901
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name7-(benzenesulfinyl)-7-fluoroheptanenitrile
SMILESN#CCCCCCC(F)S(=O)c1ccccc1
InChIInChI=1S/C13H16FNOS/c14-13(10-6-1-2-7-11-15)17(16)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10H2
InChIKeyPQYDCTQLYNNBOV-UHFFFAOYSA-N
XLogP3.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-(benzenesulfinyl)-7-fluoroheptanenitrile?
The IUPAC name of 7-(benzenesulfinyl)-7-fluoroheptanenitrile (CID 71347901) is 7-(benzenesulfinyl)-7-fluoroheptanenitrile.
What is the SMILES notation for 7-(benzenesulfinyl)-7-fluoroheptanenitrile?
The canonical SMILES for 7-(benzenesulfinyl)-7-fluoroheptanenitrile is N#CCCCCCC(F)S(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfinyl)-7-fluoroheptanenitrile?
The InChIKey is PQYDCTQLYNNBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c14-13(10-6-1-2-7-11-15)17(16)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10H2.
What are the key properties of 7-(benzenesulfinyl)-7-fluoroheptanenitrile?
7-(benzenesulfinyl)-7-fluoroheptanenitrile has a molecular weight of 253.34 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfinyl)-7-fluoroheptanenitrile is sourced from PubChem (CID 71347901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).