2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide

C9H12F3NO2S — CID 90797568

IUPAC2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide
SMILESC=CC=C(NS(=O)(=O)CC(F)(F)F)C(=C)C
InChIInChI=1S/C9H12F3NO2S/c1-4-5-8(7(2)3)13-16(14,15)6-9(10,11)12/h4-5,13H,1-2,6H2,3H3
InChIKeyAATNBZBUDNASSW-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.11
Rot. Bonds5

About 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide

2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide (PubChem CID 90797568) has the molecular formula C9H12F3NO2S and a molecular weight of 255.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide
PubChem CID90797568
Molecular FormulaC9H12F3NO2S
Molecular Weight255.26 g/mol
Exact Mass255.05
IUPAC Name2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide
SMILESC=CC=C(NS(=O)(=O)CC(F)(F)F)C(=C)C
InChIInChI=1S/C9H12F3NO2S/c1-4-5-8(7(2)3)13-16(14,15)6-9(10,11)12/h4-5,13H,1-2,6H2,3H3
InChIKeyAATNBZBUDNASSW-UHFFFAOYSA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide (CID 90797568) is 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide is C=CC=C(NS(=O)(=O)CC(F)(F)F)C(=C)C.
What is the InChIKey of 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide?
The InChIKey is AATNBZBUDNASSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2S/c1-4-5-8(7(2)3)13-16(14,15)6-9(10,11)12/h4-5,13H,1-2,6H2,3H3.
What are the key properties of 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide?
2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide has a molecular weight of 255.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(2-methylhexa-1,3,5-trien-3-yl)ethanesulfonamide is sourced from PubChem (CID 90797568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).