1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene

C24H32O3S — CID 11811470

IUPAC1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene
SMILESCCCCCCCC(/C=C\OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H32O3S/c1-3-4-5-6-10-13-23(18-19-27-20-22-11-8-7-9-12-22)28(25,26)24-16-14-21(2)15-17-24/h7-9,11-12,14-19,23H,3-6,10,13,20H2,1-2H3/b19-18-
InChIKeyHJFPUQCWNOPXKB-HNENSFHCSA-N
MW400.58 g/mol
LogP6.23
Rot. Bonds12

About 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene

1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene (PubChem CID 11811470) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene
PubChem CID11811470
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene
SMILESCCCCCCCC(/C=C\OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H32O3S/c1-3-4-5-6-10-13-23(18-19-27-20-22-11-8-7-9-12-22)28(25,26)24-16-14-21(2)15-17-24/h7-9,11-12,14-19,23H,3-6,10,13,20H2,1-2H3/b19-18-
InChIKeyHJFPUQCWNOPXKB-HNENSFHCSA-N
XLogP6.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
3-Methoxy-3-(4-methylsulfonylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
CID 10520987
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
US8815951, Epoxide Hydrolase Inhibitor 4
CID 86766822
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
4-(4-Methanesulfonyl-phenyl)-3-phenyl-5H-[1,2]oxathiole 2-oxide
CID 11450459
1-methyl-4-[(Z)-3-phenoxyprop-2-enyl]sulfonylbenzene
CID 15156165
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
5-Chloro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyran-4-thione
CID 44309745
(3Z)-3-[(4-methylphenyl)sulfonylmethylidene]-1H-2-benzofuran
CID 53384059

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene (CID 11811470) is 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene is CCCCCCCC(/C=C\OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene?
The InChIKey is HJFPUQCWNOPXKB-HNENSFHCSA-N. The full InChI is InChI=1S/C24H32O3S/c1-3-4-5-6-10-13-23(18-19-27-20-22-11-8-7-9-12-22)28(25,26)24-16-14-21(2)15-17-24/h7-9,11-12,14-19,23H,3-6,10,13,20H2,1-2H3/b19-18-.
What are the key properties of 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene?
1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene has a molecular weight of 400.58 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-1-phenylmethoxydec-1-en-3-yl]sulfonylbenzene is sourced from PubChem (CID 11811470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).