[(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene

C15H22O4S — CID 138975021

IUPAC[(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene
SMILESCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)CC(OC)OC
InChIInChI=1S/C15H22O4S/c1-4-13(12-15(18-2)19-3)10-11-20(16,17)14-8-6-5-7-9-14/h5-11,13,15H,4,12H2,1-3H3/b11-10+/t13-/m0/s1
InChIKeyFEWZGFBLCJBKRS-NHAQELONSA-N
MW298.40 g/mol
LogP3.01
Rot. Bonds8

About [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene

[(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene (PubChem CID 138975021) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene
PubChem CID138975021
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name[(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene
SMILESCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)CC(OC)OC
InChIInChI=1S/C15H22O4S/c1-4-13(12-15(18-2)19-3)10-11-20(16,17)14-8-6-5-7-9-14/h5-11,13,15H,4,12H2,1-3H3/b11-10+/t13-/m0/s1
InChIKeyFEWZGFBLCJBKRS-NHAQELONSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
5-(benzenesulfonyl)-6-methyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran
CID 72741045
(1-Fluoro-2,2-dimethoxyethyl)sulfonylbenzene
CID 14929164
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 13964866
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
(2R,4R)-6-(benzenesulfonylmethyl)-4-methyl-2-propan-2-yloxy-3,4-dihydro-2H-pyran
CID 11109689

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene?
The IUPAC name of [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene (CID 138975021) is [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene is CC[C@@H](/C=C/S(=O)(=O)c1ccccc1)CC(OC)OC.
What is the InChIKey of [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene?
The InChIKey is FEWZGFBLCJBKRS-NHAQELONSA-N. The full InChI is InChI=1S/C15H22O4S/c1-4-13(12-15(18-2)19-3)10-11-20(16,17)14-8-6-5-7-9-14/h5-11,13,15H,4,12H2,1-3H3/b11-10+/t13-/m0/s1.
What are the key properties of [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene?
[(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene has a molecular weight of 298.40 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-3-ethyl-5,5-dimethoxypent-1-enyl]sulfonylbenzene is sourced from PubChem (CID 138975021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).