[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate

C22H24O6S2 — CID 11026712

IUPAC[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
SMILESC=CCC(C/C=C/COC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O6S2/c1-3-16-22(17-10-11-18-28-19(2)23,29(24,25)20-12-6-4-7-13-20)30(26,27)21-14-8-5-9-15-21/h3-15H,1,16-18H2,2H3/b11-10+
InChIKeyNEBVUQBXDBHMJX-ZHACJKMWSA-N
MW448.56 g/mol
LogP3.72
Rot. Bonds10

About [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate

[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate (PubChem CID 11026712) has the molecular formula C22H24O6S2 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
PubChem CID11026712
Molecular FormulaC22H24O6S2
Molecular Weight448.56 g/mol
Exact Mass448.10
IUPAC Name[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
SMILESC=CCC(C/C=C/COC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24O6S2/c1-3-16-22(17-10-11-18-28-19(2)23,29(24,25)20-12-6-4-7-13-20)30(26,27)21-14-8-5-9-15-21/h3-15H,1,16-18H2,2H3/b11-10+
InChIKeyNEBVUQBXDBHMJX-ZHACJKMWSA-N
XLogP3.72
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821
[(1R,4S)-4-[bis(benzenesulfonyl)-fluoromethyl]cyclopent-2-en-1-yl] acetate
CID 16079186
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893

Frequently Asked Questions

What is the IUPAC name of [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
The IUPAC name of [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate (CID 11026712) is [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate.
What is the SMILES notation for [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
The canonical SMILES for [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate is C=CCC(C/C=C/COC(C)=O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
The InChIKey is NEBVUQBXDBHMJX-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24O6S2/c1-3-16-22(17-10-11-18-28-19(2)23,29(24,25)20-12-6-4-7-13-20)30(26,27)21-14-8-5-9-15-21/h3-15H,1,16-18H2,2H3/b11-10+.
What are the key properties of [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate?
[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate has a molecular weight of 448.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate is sourced from PubChem (CID 11026712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).