[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate

C21H32O4S — CID 13265395

IUPAC[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
SMILESCCCCCC/C=C/C(OC(C)=O)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O4S/c1-5-6-7-8-9-13-16-20(25-18(4)22)21(17(2)3)26(23,24)19-14-11-10-12-15-19/h10-17,20-21H,5-9H2,1-4H3/b16-13+
InChIKeyBAXLGCWRXFWKAH-DTQAZKPQSA-N
MW380.55 g/mol
LogP4.94
Rot. Bonds11

About [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate

[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate (PubChem CID 13265395) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol. Its IUPAC name is [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate.

Molecular Properties

Compound Name[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
PubChem CID13265395
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
SMILESCCCCCC/C=C/C(OC(C)=O)C(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H32O4S/c1-5-6-7-8-9-13-16-20(25-18(4)22)21(17(2)3)26(23,24)19-14-11-10-12-15-19/h10-17,20-21H,5-9H2,1-4H3/b16-13+
InChIKeyBAXLGCWRXFWKAH-DTQAZKPQSA-N
XLogP4.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Sulfone, 2-acetoxypropyl phenyl
CID 538760
[(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
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
[(1R,4S)-4-[bis(benzenesulfonyl)-fluoromethyl]cyclopent-2-en-1-yl] acetate
CID 16079186
[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate
CID 12690914
[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
CID 12690916
1-Methyl-4-[3-methyl-2-(4-methyl-3-propan-2-ylpent-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13842670
Ethyl 2-(tosylmethyl)acrylate
CID 11011004
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate
CID 168868142

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate?
The IUPAC name of [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate (CID 13265395) is [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate.
What is the SMILES notation for [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate?
The canonical SMILES for [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate is CCCCCC/C=C/C(OC(C)=O)C(C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate?
The InChIKey is BAXLGCWRXFWKAH-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H32O4S/c1-5-6-7-8-9-13-16-20(25-18(4)22)21(17(2)3)26(23,24)19-14-11-10-12-15-19/h10-17,20-21H,5-9H2,1-4H3/b16-13+.
What are the key properties of [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate?
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate has a molecular weight of 380.55 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate is sourced from PubChem (CID 13265395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).