[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene

C16H24O5S — CID 15935898

IUPAC[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
SMILESCOCCOCO[C@H](/C=C/S(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H24O5S/c1-14(2)16(21-13-20-11-10-19-3)9-12-22(17,18)15-7-5-4-6-8-15/h4-9,12,14,16H,10-11,13H2,1-3H3/b12-9+/t16-/m1/s1
InChIKeyQQYLPIHQPFIKAG-ONOODXEBSA-N
MW328.43 g/mol
LogP2.64
Rot. Bonds10

About [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene

[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene (PubChem CID 15935898) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
PubChem CID15935898
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene
SMILESCOCCOCO[C@H](/C=C/S(=O)(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H24O5S/c1-14(2)16(21-13-20-11-10-19-3)9-12-22(17,18)15-7-5-4-6-8-15/h4-9,12,14,16H,10-11,13H2,1-3H3/b12-9+/t16-/m1/s1
InChIKeyQQYLPIHQPFIKAG-ONOODXEBSA-N
XLogP2.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene?
The IUPAC name of [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene (CID 15935898) is [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene is COCCOCO[C@H](/C=C/S(=O)(=O)c1ccccc1)C(C)C.
What is the InChIKey of [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene?
The InChIKey is QQYLPIHQPFIKAG-ONOODXEBSA-N. The full InChI is InChI=1S/C16H24O5S/c1-14(2)16(21-13-20-11-10-19-3)9-12-22(17,18)15-7-5-4-6-8-15/h4-9,12,14,16H,10-11,13H2,1-3H3/b12-9+/t16-/m1/s1.
What are the key properties of [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene?
[(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene has a molecular weight of 328.43 g/mol, XLogP of 2.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-(2-methoxyethoxymethoxy)-4-methylpent-1-enyl]sulfonylbenzene is sourced from PubChem (CID 15935898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).