(2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid

C16H20O4S — CID 53323147

IUPAC(2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H20O4S/c1-11(5-8-16(17)18)9-14(4)21(19,20)15-7-6-12(2)13(3)10-15/h5-10,14H,1-4H3,(H,17,18)/b8-5+,11-9+
InChIKeyPGTBCHBTEXVLAX-OSODFHRSSA-N
MW308.40 g/mol
LogP3.05
Rot. Bonds5

About (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid

(2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid (PubChem CID 53323147) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
PubChem CID53323147
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H20O4S/c1-11(5-8-16(17)18)9-14(4)21(19,20)15-7-6-12(2)13(3)10-15/h5-10,14H,1-4H3,(H,17,18)/b8-5+,11-9+
InChIKeyPGTBCHBTEXVLAX-OSODFHRSSA-N
XLogP3.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-Tolylsulphonyl)acetic acid
CID 77538
3-[(3,4-Dimethylphenyl)sulfonyl]propanoic acid
CID 776555
(E)-3-[2-(4-Methylsulfanyl-benzyl)-phenyl]-acrylic acid
CID 9817292
3-(2-Naphthylsulfonyl)acrylic acid
CID 797551
(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid
CID 44533352
(2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enoic acid
CID 6226713
(2E)-3-(4-(Methylsulfonyl)phenyl)propenoic acid
CID 5702855
2-(4-Tert-butylphenyl)sulfonylacetic acid
CID 275682
2-[(3,4-Dimethylphenyl)sulfanyl]acetic acid
CID 3810784
2-(4-Tert-butylphenyl)sulfanylbut-2-enedioic acid
CID 2801511
(2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
CID 53317885
2-[4-[2-(2-Methylphenyl)ethynyl]phenyl]sulfonylacetic acid
CID 172462980

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid (CID 53323147) is (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid is CC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The InChIKey is PGTBCHBTEXVLAX-OSODFHRSSA-N. The full InChI is InChI=1S/C16H20O4S/c1-11(5-8-16(17)18)9-14(4)21(19,20)15-7-6-12(2)13(3)10-15/h5-10,14H,1-4H3,(H,17,18)/b8-5+,11-9+.
What are the key properties of (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
(2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-(3,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 53323147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).