[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene

C13H16F2O2S — CID 16744218

IUPAC[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene
SMILESCCCC/C=C/C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2O2S/c1-2-3-4-8-11-13(14,15)18(16,17)12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+
InChIKeySSRIOEVCUZPGNP-DHZHZOJOSA-N
MW274.33 g/mol
LogP3.80
Rot. Bonds6

About [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene

[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene (PubChem CID 16744218) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene
PubChem CID16744218
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC Name[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene
SMILESCCCC/C=C/C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16F2O2S/c1-2-3-4-8-11-13(14,15)18(16,17)12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+
InChIKeySSRIOEVCUZPGNP-DHZHZOJOSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-oct-1-enyl]imino-oxo-phenyl-(trifluoromethyl)-λ6-sulfane
CID 132548452
N-[(E)-hept-2-enyl]-N-methylbenzenesulfonamide
CID 6375331
3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 101481377
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598739
(1,1-difluoro-3-iodoheptyl)sulfonylbenzene
CID 16744044
N-[(Z)-non-1-enyl]benzenesulfonamide
CID 57205320
ethane;trifluoromethylsulfonylbenzene
CID 144556552
1,1,1-trifluorohept-2-ene
CID 2782636
[(E)-non-3-enyl] benzenesulfonate
CID 102487248
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
(E)-2,2-difluoro-1-phenyldec-3-en-1-ol
CID 11821614

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene?
The IUPAC name of [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene (CID 16744218) is [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene is CCCC/C=C/C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene?
The InChIKey is SSRIOEVCUZPGNP-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-2-3-4-8-11-13(14,15)18(16,17)12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+.
What are the key properties of [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene?
[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene has a molecular weight of 274.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-difluorohept-2-enyl]sulfonylbenzene is sourced from PubChem (CID 16744218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).