3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile

C10H6F3NO3S — CID 138111506

IUPAC3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)c1c(C=O)ccc(C(F)(F)F)c1C#N
InChIInChI=1S/C10H6F3NO3S/c1-18(16,17)9-6(5-15)2-3-8(7(9)4-14)10(11,12)13/h2-3,5H,1H3
InChIKeyMDPAYNOSCSKCPS-UHFFFAOYSA-N
MW277.22 g/mol
LogP1.79
Rot. Bonds2

About 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile

3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile (PubChem CID 138111506) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile
PubChem CID138111506
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Name3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)c1c(C=O)ccc(C(F)(F)F)c1C#N
InChIInChI=1S/C10H6F3NO3S/c1-18(16,17)9-6(5-15)2-3-8(7(9)4-14)10(11,12)13/h2-3,5H,1H3
InChIKeyMDPAYNOSCSKCPS-UHFFFAOYSA-N
XLogP1.79
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile (CID 138111506) is 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile is CS(=O)(=O)c1c(C=O)ccc(C(F)(F)F)c1C#N.
What is the InChIKey of 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile?
The InChIKey is MDPAYNOSCSKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c1-18(16,17)9-6(5-15)2-3-8(7(9)4-14)10(11,12)13/h2-3,5H,1H3.
What are the key properties of 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile?
3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile has a molecular weight of 277.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 138111506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).