[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate

C18H24O6S — CID 134872643

IUPAC[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate
SMILESCC(=O)OC/C=C/CCCC(C)OC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O6S/c1-15(10-6-3-4-9-13-23-16(2)19)24-18(20)14-25(21,22)17-11-7-5-8-12-17/h4-5,7-9,11-12,15H,3,6,10,13-14H2,1-2H3/b9-4+
InChIKeyYMNSXSJEWLRJLU-RUDMXATFSA-N
MW368.45 g/mol
LogP2.68
Rot. Bonds10

About [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate

[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate (PubChem CID 134872643) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate.

Molecular Properties

Compound Name[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate
PubChem CID134872643
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Name[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate
SMILESCC(=O)OC/C=C/CCCC(C)OC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O6S/c1-15(10-6-3-4-9-13-23-16(2)19)24-18(20)14-25(21,22)17-11-7-5-8-12-17/h4-5,7-9,11-12,15H,3,6,10,13-14H2,1-2H3/b9-4+
InChIKeyYMNSXSJEWLRJLU-RUDMXATFSA-N
XLogP2.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821

Frequently Asked Questions

What is the IUPAC name of [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate?
The IUPAC name of [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate (CID 134872643) is [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate.
What is the SMILES notation for [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate?
The canonical SMILES for [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate is CC(=O)OC/C=C/CCCC(C)OC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate?
The InChIKey is YMNSXSJEWLRJLU-RUDMXATFSA-N. The full InChI is InChI=1S/C18H24O6S/c1-15(10-6-3-4-9-13-23-16(2)19)24-18(20)14-25(21,22)17-11-7-5-8-12-17/h4-5,7-9,11-12,15H,3,6,10,13-14H2,1-2H3/b9-4+.
What are the key properties of [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate?
[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate has a molecular weight of 368.45 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate is sourced from PubChem (CID 134872643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).