1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide

C9H13F3N2O3S2 — CID 162609893

IUPAC1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide
SMILES[H]N=S(=O)(NS(=O)(=O)C(F)(F)F)/C(C)=C/C=C(\C)C=C
InChIInChI=1S/C9H13F3N2O3S2/c1-4-7(2)5-6-8(3)18(13,15)14-19(16,17)9(10,11)12/h4-6H,1H2,2-3H3,(H2,13,14,15)/b7-5+,8-6+
InChIKeyDVTRCXHAUOYXAR-KQQUZDAGSA-N
MW318.34 g/mol
LogP2.42
Rot. Bonds5

About 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide

1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide (PubChem CID 162609893) has the molecular formula C9H13F3N2O3S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide
PubChem CID162609893
Molecular FormulaC9H13F3N2O3S2
Molecular Weight318.34 g/mol
Exact Mass318.03
IUPAC Name1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide
SMILES[H]N=S(=O)(NS(=O)(=O)C(F)(F)F)/C(C)=C/C=C(\C)C=C
InChIInChI=1S/C9H13F3N2O3S2/c1-4-7(2)5-6-8(3)18(13,15)14-19(16,17)9(10,11)12/h4-6H,1H2,2-3H3,(H2,13,14,15)/b7-5+,8-6+
InChIKeyDVTRCXHAUOYXAR-KQQUZDAGSA-N
XLogP2.42
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide (CID 162609893) is 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide is [H]N=S(=O)(NS(=O)(=O)C(F)(F)F)/C(C)=C/C=C(\C)C=C.
What is the InChIKey of 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide?
The InChIKey is DVTRCXHAUOYXAR-KQQUZDAGSA-N. The full InChI is InChI=1S/C9H13F3N2O3S2/c1-4-7(2)5-6-8(3)18(13,15)14-19(16,17)9(10,11)12/h4-6H,1H2,2-3H3,(H2,13,14,15)/b7-5+,8-6+.
What are the key properties of 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide?
1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide has a molecular weight of 318.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[(2E,4E)-5-methylhepta-2,4,6-trien-2-yl]sulfonimidoyl]methanesulfonamide is sourced from PubChem (CID 162609893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).