4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine

C15H19NO3S — CID 162327597

IUPAC4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine
SMILESCC=CN1C=CC=CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H11N.C7H8O3S/c1-2-6-9-7-4-3-5-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,8H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyIYASPWWKVZOWEQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.15
Rot. Bonds2

About 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine

4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine (PubChem CID 162327597) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine
PubChem CID162327597
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine
SMILESCC=CN1C=CC=CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H11N.C7H8O3S/c1-2-6-9-7-4-3-5-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,8H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyIYASPWWKVZOWEQ-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-Toluenesulfonamide, N,N-diethyl-
CID 69539
Trimethylcetylammonium p-toluenesulfonate
CID 9868636
50487-72-4
CID 351447
Tetrabutylammonium, salt with 4-methylbenzenesulphonic acid (1:1)
CID 10971700
Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1)
CID 161127
Tetraethylammonium p-toluenesulphonate
CID 101846
Ditolamide
CID 208847
Tetramethylammonium toluene-p-sulphonate
CID 6451622
N-(p-Toluenesulfonyl)-3-pyrroline
CID 11138747
Methyltributylammonium P-toluenesulfonate
CID 45049637
Ethyldiisopropylammonium p-toluenesulphonate
CID 6454383
Ethanol, 2-(dimethylamino)-, 4-methylbenzenesulfonate (1:1)
CID 113103

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine?
The IUPAC name of 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine (CID 162327597) is 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine is CC=CN1C=CC=CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine?
The InChIKey is IYASPWWKVZOWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H8O3S/c1-2-6-9-7-4-3-5-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,8H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine?
4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine has a molecular weight of 293.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-prop-1-enyl-2H-pyridine is sourced from PubChem (CID 162327597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).