[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene

C14H19ClO3S — CID 13198641

IUPAC[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
SMILESCOCC(Cl)C/C=C(\C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19ClO3S/c1-12(8-9-13(15)10-18-2)11-19(16,17)14-6-4-3-5-7-14/h3-8,13H,9-11H2,1-2H3/b12-8+
InChIKeyKKYUDVQDQHVRSR-XYOKQWHBSA-N
MW302.82 g/mol
LogP3.05
Rot. Bonds7

About [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene

[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene (PubChem CID 13198641) has the molecular formula C14H19ClO3S and a molecular weight of 302.82 g/mol. Its IUPAC name is [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
PubChem CID13198641
Molecular FormulaC14H19ClO3S
Molecular Weight302.82 g/mol
Exact Mass302.07
IUPAC Name[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
SMILESCOCC(Cl)C/C=C(\C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19ClO3S/c1-12(8-9-13(15)10-18-2)11-19(16,17)14-6-4-3-5-7-14/h3-8,13H,9-11H2,1-2H3/b12-8+
InChIKeyKKYUDVQDQHVRSR-XYOKQWHBSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643
1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 53428027
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-methoxybenzene
CID 73028468
1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene
CID 73060329
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
1-(benzenesulfonyl)-3-methoxypropan-2-amine
CID 107508474
2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
CID 4095019
(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
CID 100962312

Frequently Asked Questions

What is the IUPAC name of [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene?
The IUPAC name of [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene (CID 13198641) is [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene is COCC(Cl)C/C=C(\C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene?
The InChIKey is KKYUDVQDQHVRSR-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H19ClO3S/c1-12(8-9-13(15)10-18-2)11-19(16,17)14-6-4-3-5-7-14/h3-8,13H,9-11H2,1-2H3/b12-8+.
What are the key properties of [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene?
[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene has a molecular weight of 302.82 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene is sourced from PubChem (CID 13198641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).