4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium

C16H19NO3S — CID 10542631

IUPAC4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C/C=C/c1ccccc1
InChIInChI=1S/C9H11N.C7H8O3S/c10-8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,8,10H2;2-5H,1H3,(H,8,9,10)/b7-4+;
InChIKeyDRRFSKWVMRBYJF-KQGICBIGSA-N
MW305.40 g/mol
LogP1.84
Rot. Bonds3

About 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium

4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium (PubChem CID 10542631) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
PubChem CID10542631
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C/C=C/c1ccccc1
InChIInChI=1S/C9H11N.C7H8O3S/c10-8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,8,10H2;2-5H,1H3,(H,8,9,10)/b7-4+;
InChIKeyDRRFSKWVMRBYJF-KQGICBIGSA-N
XLogP1.84
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methyl-N-[(2Z,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
CID 10519274
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
CID 6505042
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium (CID 10542631) is 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium is Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C/C=C/c1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium?
The InChIKey is DRRFSKWVMRBYJF-KQGICBIGSA-N. The full InChI is InChI=1S/C9H11N.C7H8O3S/c10-8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,8,10H2;2-5H,1H3,(H,8,9,10)/b7-4+;.
What are the key properties of 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium?
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium has a molecular weight of 305.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium is sourced from PubChem (CID 10542631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).