ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate

C18H24O6S — CID 10714057

IUPACethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate
SMILESCCOC(=O)C(CCC/C=C/COC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O6S/c1-3-23-18(20)17(13-9-4-5-10-14-24-15(2)19)25(21,22)16-11-7-6-8-12-16/h5-8,10-12,17H,3-4,9,13-14H2,1-2H3/b10-5+
InChIKeyYMONGKGTSJLAES-BJMVGYQFSA-N
MW368.45 g/mol
LogP2.68
Rot. Bonds10

About ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate

ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate (PubChem CID 10714057) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate.

Molecular Properties

Compound Nameethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate
PubChem CID10714057
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Nameethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate
SMILESCCOC(=O)C(CCC/C=C/COC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O6S/c1-3-23-18(20)17(13-9-4-5-10-14-24-15(2)19)25(21,22)16-11-7-6-8-12-16/h5-8,10-12,17H,3-4,9,13-14H2,1-2H3/b10-5+
InChIKeyYMONGKGTSJLAES-BJMVGYQFSA-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 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
CID 23047896
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
methyl 2,5-bis(benzenesulfonyl)pentanoate
CID 57236804
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate
CID 172803404
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
[(2E,10E)-trideca-2,10-dienyl] acetate
CID 89409048
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
[(Z)-5-(2-hydroxyphenyl)pent-2-enyl] acetate
CID 57337895
2-(benzenesulfonyl)hexadeca-14,15-dienoic acid
CID 57372738

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate?
The IUPAC name of ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate (CID 10714057) is ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate.
What is the SMILES notation for ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate?
The canonical SMILES for ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate is CCOC(=O)C(CCC/C=C/COC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate?
The InChIKey is YMONGKGTSJLAES-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H24O6S/c1-3-23-18(20)17(13-9-4-5-10-14-24-15(2)19)25(21,22)16-11-7-6-8-12-16/h5-8,10-12,17H,3-4,9,13-14H2,1-2H3/b10-5+.
What are the key properties of ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate?
ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate 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 ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate is sourced from PubChem (CID 10714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).