[(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene

C13H16ClFO2S — CID 23237160

IUPAC[(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene
SMILESC/C(CCCCCl)=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16ClFO2S/c1-11(7-5-6-10-14)13(15)18(16,17)12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3/b13-11+
InChIKeyKQDZGBWUIBANKK-ACCUITESSA-N
MW290.79 g/mol
LogP4.07
Rot. Bonds6

About [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene

[(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene (PubChem CID 23237160) has the molecular formula C13H16ClFO2S and a molecular weight of 290.79 g/mol. Its IUPAC name is [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene
PubChem CID23237160
Molecular FormulaC13H16ClFO2S
Molecular Weight290.79 g/mol
Exact Mass290.05
IUPAC Name[(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene
SMILESC/C(CCCCCl)=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16ClFO2S/c1-11(7-5-6-10-14)13(15)18(16,17)12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3/b13-11+
InChIKeyKQDZGBWUIBANKK-ACCUITESSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene?
The IUPAC name of [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene (CID 23237160) is [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene is C/C(CCCCCl)=C(/F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene?
The InChIKey is KQDZGBWUIBANKK-ACCUITESSA-N. The full InChI is InChI=1S/C13H16ClFO2S/c1-11(7-5-6-10-14)13(15)18(16,17)12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3/b13-11+.
What are the key properties of [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene?
[(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene has a molecular weight of 290.79 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-chloro-1-fluoro-2-methylhex-1-enyl]sulfonylbenzene is sourced from PubChem (CID 23237160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).