2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile

C14H14FNO2S — CID 148709672

IUPAC2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCS(=O)(=O)C1=CCCC(C2=CC(C#N)=C(F)CC2)=C1
InChIInChI=1S/C14H14FNO2S/c1-19(17,18)13-4-2-3-10(8-13)11-5-6-14(15)12(7-11)9-16/h4,7-8H,2-3,5-6H2,1H3
InChIKeyNWZFKHNCRQUQKL-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.10
Rot. Bonds2

About 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile

2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 148709672) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID148709672
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCS(=O)(=O)C1=CCCC(C2=CC(C#N)=C(F)CC2)=C1
InChIInChI=1S/C14H14FNO2S/c1-19(17,18)13-4-2-3-10(8-13)11-5-6-14(15)12(7-11)9-16/h4,7-8H,2-3,5-6H2,1H3
InChIKeyNWZFKHNCRQUQKL-UHFFFAOYSA-N
XLogP3.10
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile (CID 148709672) is 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile is CS(=O)(=O)C1=CCCC(C2=CC(C#N)=C(F)CC2)=C1.
What is the InChIKey of 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is NWZFKHNCRQUQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-19(17,18)13-4-2-3-10(8-13)11-5-6-14(15)12(7-11)9-16/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile?
2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 148709672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).