1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide

C8H12F3NO2S — CID 86204611

IUPAC1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide
SMILESC=C=CCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-2-3-4-5-6-7-12-15(13,14)8(9,10)11/h3,12H,1,4-7H2
InChIKeyRSHINFCAGICDBR-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.94
Rot. Bonds6

About 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide

1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide (PubChem CID 86204611) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide
PubChem CID86204611
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide
SMILESC=C=CCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-2-3-4-5-6-7-12-15(13,14)8(9,10)11/h3,12H,1,4-7H2
InChIKeyRSHINFCAGICDBR-UHFFFAOYSA-N
XLogP1.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide (CID 86204611) is 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide is C=C=CCCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide?
The InChIKey is RSHINFCAGICDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-2-3-4-5-6-7-12-15(13,14)8(9,10)11/h3,12H,1,4-7H2.
What are the key properties of 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide?
1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide has a molecular weight of 243.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-hepta-5,6-dienylmethanesulfonamide is sourced from PubChem (CID 86204611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).