[(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate

C15H19NO4S — CID 138483575

IUPAC[(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate
SMILESC/C=C(\C=C/COS(=O)(=O)c1ccc(C)cc1)C(=O)NC
InChIInChI=1S/C15H19NO4S/c1-4-13(15(17)16-3)6-5-11-20-21(18,19)14-9-7-12(2)8-10-14/h4-10H,11H2,1-3H3,(H,16,17)/b6-5-,13-4+
InChIKeyGHMGDXBDKDWITC-BDNXDWBHSA-N
MW309.39 g/mol
LogP1.95
Rot. Bonds6

About [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate

[(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate (PubChem CID 138483575) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate
PubChem CID138483575
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name[(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate
SMILESC/C=C(\C=C/COS(=O)(=O)c1ccc(C)cc1)C(=O)NC
InChIInChI=1S/C15H19NO4S/c1-4-13(15(17)16-3)6-5-11-20-21(18,19)14-9-7-12(2)8-10-14/h4-10H,11H2,1-3H3,(H,16,17)/b6-5-,13-4+
InChIKeyGHMGDXBDKDWITC-BDNXDWBHSA-N
XLogP1.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoroprop-2-enyl 4-methylbenzenesulfonate
CID 175032212
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate (CID 138483575) is [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate is C/C=C(\C=C/COS(=O)(=O)c1ccc(C)cc1)C(=O)NC.
What is the InChIKey of [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate?
The InChIKey is GHMGDXBDKDWITC-BDNXDWBHSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-13(15(17)16-3)6-5-11-20-21(18,19)14-9-7-12(2)8-10-14/h4-10H,11H2,1-3H3,(H,16,17)/b6-5-,13-4+.
What are the key properties of [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate?
[(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate has a molecular weight of 309.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-4-(methylcarbamoyl)hexa-2,4-dienyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138483575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).