ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide

C12H22F3NO2S — CID 143371256

IUPACethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
SMILESC=C/C=C\C(=C/C)NS(=O)(=O)C(F)(F)F.CC.CC
InChIInChI=1S/C8H10F3NO2S.2C2H6/c1-3-5-6-7(4-2)12-15(13,14)8(9,10)11;2*1-2/h3-6,12H,1H2,2H3;2*1-2H3/b6-5-,7-4+;;
InChIKeyBMEOAHJSZCVIFS-DORRUZTLSA-N
MW301.37 g/mol
LogP4.12
Rot. Bonds4

About ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide

ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide (PubChem CID 143371256) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
PubChem CID143371256
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Nameethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
SMILESC=C/C=C\C(=C/C)NS(=O)(=O)C(F)(F)F.CC.CC
InChIInChI=1S/C8H10F3NO2S.2C2H6/c1-3-5-6-7(4-2)12-15(13,14)8(9,10)11;2*1-2/h3-6,12H,1H2,2H3;2*1-2H3/b6-5-,7-4+;;
InChIKeyBMEOAHJSZCVIFS-DORRUZTLSA-N
XLogP4.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.12
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 ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
The IUPAC name of ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide (CID 143371256) is ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide.
What is the SMILES notation for ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
The canonical SMILES for ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide is C=C/C=C\C(=C/C)NS(=O)(=O)C(F)(F)F.CC.CC.
What is the InChIKey of ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
The InChIKey is BMEOAHJSZCVIFS-DORRUZTLSA-N. The full InChI is InChI=1S/C8H10F3NO2S.2C2H6/c1-3-5-6-7(4-2)12-15(13,14)8(9,10)11;2*1-2/h3-6,12H,1H2,2H3;2*1-2H3/b6-5-,7-4+;;.
What are the key properties of ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide is sourced from PubChem (CID 143371256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).