6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide

C10H12F3NO4S2 — CID 123979320

IUPAC6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide
SMILESC=CC(C)=CC=C(C=C)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S2/c1-4-8(3)6-7-9(5-2)19(15,16)14-20(17,18)10(11,12)13/h4-7,14H,1-2H2,3H3
InChIKeyGRDYESNFHLWFMT-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.96
Rot. Bonds6

About 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide

6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide (PubChem CID 123979320) has the molecular formula C10H12F3NO4S2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide.

Molecular Properties

Compound Name6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide
PubChem CID123979320
Molecular FormulaC10H12F3NO4S2
Molecular Weight331.34 g/mol
Exact Mass331.02
IUPAC Name6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide
SMILESC=CC(C)=CC=C(C=C)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S2/c1-4-8(3)6-7-9(5-2)19(15,16)14-20(17,18)10(11,12)13/h4-7,14H,1-2H2,3H3
InChIKeyGRDYESNFHLWFMT-UHFFFAOYSA-N
XLogP1.96
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide?
The IUPAC name of 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide (CID 123979320) is 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide.
What is the SMILES notation for 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide?
The canonical SMILES for 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide is C=CC(C)=CC=C(C=C)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide?
The InChIKey is GRDYESNFHLWFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S2/c1-4-8(3)6-7-9(5-2)19(15,16)14-20(17,18)10(11,12)13/h4-7,14H,1-2H2,3H3.
What are the key properties of 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide?
6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide has a molecular weight of 331.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(trifluoromethylsulfonyl)octa-1,3,5,7-tetraene-3-sulfonamide is sourced from PubChem (CID 123979320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).