[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene

C13H17IO4S — CID 101242059

IUPAC[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene
SMILESCOCO[C@@H](/C=C/CS(=O)(=O)c1ccccc1)CI
InChIInChI=1S/C13H17IO4S/c1-17-11-18-12(10-14)6-5-9-19(15,16)13-7-3-2-4-8-13/h2-8,12H,9-11H2,1H3/b6-5+/t12-/m0/s1
InChIKeyABUJPGCLAAMPNM-FYJFLYSWSA-N
MW396.25 g/mol
LogP2.44
Rot. Bonds8

About [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene

[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene (PubChem CID 101242059) has the molecular formula C13H17IO4S and a molecular weight of 396.25 g/mol. Its IUPAC name is [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene
PubChem CID101242059
Molecular FormulaC13H17IO4S
Molecular Weight396.25 g/mol
Exact Mass395.99
IUPAC Name[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene
SMILESCOCO[C@@H](/C=C/CS(=O)(=O)c1ccccc1)CI
InChIInChI=1S/C13H17IO4S/c1-17-11-18-12(10-14)6-5-9-19(15,16)13-7-3-2-4-8-13/h2-8,12H,9-11H2,1H3/b6-5+/t12-/m0/s1
InChIKeyABUJPGCLAAMPNM-FYJFLYSWSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
[(Z)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 14043451
(3-Fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene
CID 54522101
[(E)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 68112744
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
[(E)-4-(benzenesulfonyl)but-3-en-2-yl] ethyl carbonate
CID 10493298
Methyl (2E)-4-(methoxymethoxy)-2-(phenylsulfonyl)-2-pentenoate
CID 11045251
[(E,3S)-3-(ethoxymethoxy)hept-1-en-6-ynyl]sulfonylbenzene
CID 11174306
2-(Benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine
CID 11482209

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene?
The IUPAC name of [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene (CID 101242059) is [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene.
What is the SMILES notation for [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene?
The canonical SMILES for [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene is COCO[C@@H](/C=C/CS(=O)(=O)c1ccccc1)CI.
What is the InChIKey of [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene?
The InChIKey is ABUJPGCLAAMPNM-FYJFLYSWSA-N. The full InChI is InChI=1S/C13H17IO4S/c1-17-11-18-12(10-14)6-5-9-19(15,16)13-7-3-2-4-8-13/h2-8,12H,9-11H2,1H3/b6-5+/t12-/m0/s1.
What are the key properties of [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene?
[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene has a molecular weight of 396.25 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene is sourced from PubChem (CID 101242059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).