methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate

C19H26O5S — CID 14019331

IUPACmethyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate
SMILESC=C(C)C(O)CC/C(C)=C/C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O5S/c1-13(2)17(20)11-8-15(4)12-18(19(21)24-5)25(22,23)16-9-6-14(3)7-10-16/h6-7,9-10,12,17-18,20H,1,8,11H2,2-5H3/b15-12+
InChIKeyPHISQPPHLHWEJU-NTCAYCPXSA-N
MW366.48 g/mol
LogP2.97
Rot. Bonds8

About methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate

methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate (PubChem CID 14019331) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate.

Molecular Properties

Compound Namemethyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate
PubChem CID14019331
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Namemethyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate
SMILESC=C(C)C(O)CC/C(C)=C/C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O5S/c1-13(2)17(20)11-8-15(4)12-18(19(21)24-5)25(22,23)16-9-6-14(3)7-10-16/h6-7,9-10,12,17-18,20H,1,8,11H2,2-5H3/b15-12+
InChIKeyPHISQPPHLHWEJU-NTCAYCPXSA-N
XLogP2.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 77538
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CID 39660
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CID 780814
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 2-tosylpropanoate
CID 10848678
2-(benzenesulfonyl)ethyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990564
2-Hydroxy-3-(4-methylbenzene-1-sulfinyl)propyl acetate
CID 327159
[(E)-4-(4-methylphenyl)sulfonylbut-3-en-2-yl] acetate
CID 12690916
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286
(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296290

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate?
The IUPAC name of methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate (CID 14019331) is methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate.
What is the SMILES notation for methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate?
The canonical SMILES for methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate is C=C(C)C(O)CC/C(C)=C/C(C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate?
The InChIKey is PHISQPPHLHWEJU-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H26O5S/c1-13(2)17(20)11-8-15(4)12-18(19(21)24-5)25(22,23)16-9-6-14(3)7-10-16/h6-7,9-10,12,17-18,20H,1,8,11H2,2-5H3/b15-12+.
What are the key properties of methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate?
methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate has a molecular weight of 366.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-7-hydroxy-4,8-dimethyl-2-(4-methylphenyl)sulfonylnona-3,8-dienoate is sourced from PubChem (CID 14019331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).