4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium

C20H21NO4S — CID 146109823

IUPAC4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium
SMILESC[n+]1ccccc1COc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H14NO.C7H8O3S/c1-14-10-6-5-7-12(14)11-15-13-8-3-2-4-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMSQALFYFFIHEOU-UHFFFAOYSA-M
MW371.46 g/mol
LogP2.99
Rot. Bonds4

About 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium

4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium (PubChem CID 146109823) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium
PubChem CID146109823
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium
SMILESC[n+]1ccccc1COc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H14NO.C7H8O3S/c1-14-10-6-5-7-12(14)11-15-13-8-3-2-4-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMSQALFYFFIHEOU-UHFFFAOYSA-M
XLogP2.99
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 15945632
2-[(4-methoxyphenoxy)methyl]-1-methylpyridin-1-ium
CID 852380
4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
CID 43833965
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71605549
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate
CID 21178163

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium (CID 146109823) is 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium is C[n+]1ccccc1COc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium?
The InChIKey is MSQALFYFFIHEOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.C7H8O3S/c1-14-10-6-5-7-12(14)11-15-13-8-3-2-4-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium?
4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium has a molecular weight of 371.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium is sourced from PubChem (CID 146109823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).