[5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate

C26H25IO6S2 — CID 90720928

IUPAC[5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate
SMILESCC(=O)OC(C=CCC(C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1I
InChIInChI=1S/C26H25IO6S2/c1-20(28)33-25(23-16-9-10-17-24(23)27)18-11-19-26(2,34(29,30)21-12-5-3-6-13-21)35(31,32)22-14-7-4-8-15-22/h3-18,25H,19H2,1-2H3
InChIKeyYHIKDYVUKZYBLD-UHFFFAOYSA-N
MW624.52 g/mol
LogP5.51
Rot. Bonds9

About [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate

[5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate (PubChem CID 90720928) has the molecular formula C26H25IO6S2 and a molecular weight of 624.52 g/mol. Its IUPAC name is [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate.

Molecular Properties

Compound Name[5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate
PubChem CID90720928
Molecular FormulaC26H25IO6S2
Molecular Weight624.52 g/mol
Exact Mass624.01
IUPAC Name[5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate
SMILESCC(=O)OC(C=CCC(C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1I
InChIInChI=1S/C26H25IO6S2/c1-20(28)33-25(23-16-9-10-17-24(23)27)18-11-19-26(2,34(29,30)21-12-5-3-6-13-21)35(31,32)22-14-7-4-8-15-22/h3-18,25H,19H2,1-2H3
InChIKeyYHIKDYVUKZYBLD-UHFFFAOYSA-N
XLogP5.51
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4,4-bis(benzenesulfonyl)pent-1-enyl]benzene
CID 11015444
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
[bromo-(2-iodophenyl)methyl] acetate
CID 150189373
[2-[(E)-1-acetyloxy-3-(4-fluorophenyl)prop-2-enyl]phenyl] acetate
CID 118481864
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
[2-[(E)-1-acetyloxy-3-[4-(fluoromethyl)phenyl]prop-2-enyl]phenyl] acetate
CID 122455233
[(1R)-1-naphthalen-1-ylprop-2-enyl] acetate
CID 101384633
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
[(E)-11-hydroxy-7-oxo-1-phenylundec-2-enyl] acetate
CID 135077924
[2-[1-acetyloxy-3-(4-methylphenyl)prop-2-enyl]phenyl] acetate
CID 123697769
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate
CID 135330972

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate?
The IUPAC name of [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate (CID 90720928) is [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate.
What is the SMILES notation for [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate?
The canonical SMILES for [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate is CC(=O)OC(C=CCC(C)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1I.
What is the InChIKey of [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate?
The InChIKey is YHIKDYVUKZYBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IO6S2/c1-20(28)33-25(23-16-9-10-17-24(23)27)18-11-19-26(2,34(29,30)21-12-5-3-6-13-21)35(31,32)22-14-7-4-8-15-22/h3-18,25H,19H2,1-2H3.
What are the key properties of [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate?
[5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate has a molecular weight of 624.52 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(benzenesulfonyl)-1-(2-iodophenyl)hex-2-enyl] acetate is sourced from PubChem (CID 90720928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).