[(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate

C24H28O6S2 — CID 14202336

IUPAC[(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate
SMILESC=CCC(C/C=C/COC(C)=O)(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O6S2/c1-5-16-24(17-6-7-18-30-21(4)25,31(26,27)22-12-8-19(2)9-13-22)32(28,29)23-14-10-20(3)11-15-23/h5-15H,1,16-18H2,2-4H3/b7-6+
InChIKeyVXXLOWUXYNTZPS-VOTSOKGWSA-N
MW476.62 g/mol
LogP4.33
Rot. Bonds10

About [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate

[(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate (PubChem CID 14202336) has the molecular formula C24H28O6S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate
PubChem CID14202336
Molecular FormulaC24H28O6S2
Molecular Weight476.62 g/mol
Exact Mass476.13
IUPAC Name[(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate
SMILESC=CCC(C/C=C/COC(C)=O)(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O6S2/c1-5-16-24(17-6-7-18-30-21(4)25,31(26,27)22-12-8-19(2)9-13-22)32(28,29)23-14-10-20(3)11-15-23/h5-15H,1,16-18H2,2-4H3/b7-6+
InChIKeyVXXLOWUXYNTZPS-VOTSOKGWSA-N
XLogP4.33
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.33
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

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
Ethyl 2-tosylpropanoate
CID 10848678
(E)-Ethyl 3-tosylacrylate
CID 11230550

Frequently Asked Questions

What is the IUPAC name of [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate?
The IUPAC name of [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate (CID 14202336) is [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate.
What is the SMILES notation for [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate?
The canonical SMILES for [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate is C=CCC(C/C=C/COC(C)=O)(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate?
The InChIKey is VXXLOWUXYNTZPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H28O6S2/c1-5-16-24(17-6-7-18-30-21(4)25,31(26,27)22-12-8-19(2)9-13-22)32(28,29)23-14-10-20(3)11-15-23/h5-15H,1,16-18H2,2-4H3/b7-6+.
What are the key properties of [(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate?
[(2E)-5,5-bis-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate has a molecular weight of 476.62 g/mol, XLogP of 4.33, 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-(4-methylphenyl)sulfonylocta-2,7-dienyl] acetate is sourced from PubChem (CID 14202336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).