4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde

C9H7F3O3S — CID 51342018

IUPAC4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3
InChIKeyKKZHDYBLTHETMS-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.92
Rot. Bonds2

About 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde

4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde (PubChem CID 51342018) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
PubChem CID51342018
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Name4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3
InChIKeyKKZHDYBLTHETMS-UHFFFAOYSA-N
XLogP1.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde (CID 51342018) is 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde is CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde?
The InChIKey is KKZHDYBLTHETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3.
What are the key properties of 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde?
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde has a molecular weight of 252.21 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 51342018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).