4-methylbenzenesulfonate;trimethyl(phenyl)azanium

C16H21NO3S — CID 6452533

IUPAC4-methylbenzenesulfonate;trimethyl(phenyl)azanium
SMILESC[N+](C)(C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H14N.C7H8O3S/c1-10(2,3)9-7-5-4-6-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLNYAMYWNIGXAOL-UHFFFAOYSA-M
MW307.42 g/mol
LogP2.78
Rot. Bonds2

About 4-methylbenzenesulfonate;trimethyl(phenyl)azanium

4-methylbenzenesulfonate;trimethyl(phenyl)azanium (PubChem CID 6452533) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;trimethyl(phenyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;trimethyl(phenyl)azanium
PubChem CID6452533
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-methylbenzenesulfonate;trimethyl(phenyl)azanium
SMILESC[N+](C)(C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H14N.C7H8O3S/c1-10(2,3)9-7-5-4-6-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLNYAMYWNIGXAOL-UHFFFAOYSA-M
XLogP2.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;trimethyl(phenyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;trimethyl(phenyl)azanium (CID 6452533) is 4-methylbenzenesulfonate;trimethyl(phenyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;trimethyl(phenyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;trimethyl(phenyl)azanium is C[N+](C)(C)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;trimethyl(phenyl)azanium?
The InChIKey is LNYAMYWNIGXAOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.C7H8O3S/c1-10(2,3)9-7-5-4-6-8-9;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;trimethyl(phenyl)azanium?
4-methylbenzenesulfonate;trimethyl(phenyl)azanium has a molecular weight of 307.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;trimethyl(phenyl)azanium is sourced from PubChem (CID 6452533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).