1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide

C9H10F3NO2S2 — CID 154379729

IUPAC1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
SMILESCSc1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO2S2/c1-16-8-4-2-7(3-5-8)6-13-17(14,15)9(10,11)12/h2-5,13H,6H2,1H3
InChIKeyOXFYOAZLXRLXMV-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.35
Rot. Bonds4

About 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide

1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide (PubChem CID 154379729) has the molecular formula C9H10F3NO2S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
PubChem CID154379729
Molecular FormulaC9H10F3NO2S2
Molecular Weight285.31 g/mol
Exact Mass285.01
IUPAC Name1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide
SMILESCSc1ccc(CNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO2S2/c1-16-8-4-2-7(3-5-8)6-13-17(14,15)9(10,11)12/h2-5,13H,6H2,1H3
InChIKeyOXFYOAZLXRLXMV-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide (CID 154379729) is 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide is CSc1ccc(CNS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide?
The InChIKey is OXFYOAZLXRLXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S2/c1-16-8-4-2-7(3-5-8)6-13-17(14,15)9(10,11)12/h2-5,13H,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide?
1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide has a molecular weight of 285.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(4-methylsulfanylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 154379729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).