2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane

C16H21IO4S — CID 11385033

IUPAC2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane
SMILESO=S(=O)(C/C=C/[C@@H](CI)OC1CCCCO1)c1ccccc1
InChIInChI=1S/C16H21IO4S/c17-13-14(21-16-10-4-5-11-20-16)7-6-12-22(18,19)15-8-2-1-3-9-15/h1-3,6-9,14,16H,4-5,10-13H2/b7-6+/t14-,16?/m0/s1
InChIKeyXQKJPZNKLDAOLZ-SGQQGVAGSA-N
MW436.31 g/mol
LogP3.36
Rot. Bonds7

About 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane

2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane (PubChem CID 11385033) has the molecular formula C16H21IO4S and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane
PubChem CID11385033
Molecular FormulaC16H21IO4S
Molecular Weight436.31 g/mol
Exact Mass436.02
IUPAC Name2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane
SMILESO=S(=O)(C/C=C/[C@@H](CI)OC1CCCCO1)c1ccccc1
InChIInChI=1S/C16H21IO4S/c17-13-14(21-16-10-4-5-11-20-16)7-6-12-22(18,19)15-8-2-1-3-9-15/h1-3,6-9,14,16H,4-5,10-13H2/b7-6+/t14-,16?/m0/s1
InChIKeyXQKJPZNKLDAOLZ-SGQQGVAGSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
2-(1-Phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
CID 18350153
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
2-(Benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine
CID 11482209
2-[(Z)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
CID 14789931
2-[(E)-3-iodo-3-phenylsulfanylprop-2-enoxy]oxane
CID 25136199
[(E,4S)-5-iodo-4-(methoxymethoxy)pent-2-enyl]sulfonylbenzene
CID 101242059
8-Phenylsulfonylgeranylfarnesol tetrahydropyranyl ether
CID 129820394
2-[5-(Benzenesulfinyl)-5-methoxypentoxy]oxane
CID 134879220
(4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane
CID 138968548
2-[(1R,2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]cyclopropyl]oxyoxane
CID 11449696

Frequently Asked Questions

What is the IUPAC name of 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane?
The IUPAC name of 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane (CID 11385033) is 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane.
What is the SMILES notation for 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane?
The canonical SMILES for 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane is O=S(=O)(C/C=C/[C@@H](CI)OC1CCCCO1)c1ccccc1.
What is the InChIKey of 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane?
The InChIKey is XQKJPZNKLDAOLZ-SGQQGVAGSA-N. The full InChI is InChI=1S/C16H21IO4S/c17-13-14(21-16-10-4-5-11-20-16)7-6-12-22(18,19)15-8-2-1-3-9-15/h1-3,6-9,14,16H,4-5,10-13H2/b7-6+/t14-,16?/m0/s1.
What are the key properties of 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane?
2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane has a molecular weight of 436.31 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2S)-5-(benzenesulfonyl)-1-iodopent-3-en-2-yl]oxyoxane is sourced from PubChem (CID 11385033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).