benzenesulfonylmethyl-dimethyl-phenylazanium

C15H18NO2S+ — CID 58225844

IUPACbenzenesulfonylmethyl-dimethyl-phenylazanium
SMILESC[N+](C)(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H18NO2S/c1-16(2,14-9-5-3-6-10-14)13-19(17,18)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3/q+1
InChIKeyFQRWLONAQOUSKA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.68
Rot. Bonds4

About benzenesulfonylmethyl-dimethyl-phenylazanium

benzenesulfonylmethyl-dimethyl-phenylazanium (PubChem CID 58225844) has the molecular formula C15H18NO2S+ and a molecular weight of 276.38 g/mol. Its IUPAC name is benzenesulfonylmethyl-dimethyl-phenylazanium.

Molecular Properties

Compound Namebenzenesulfonylmethyl-dimethyl-phenylazanium
PubChem CID58225844
Molecular FormulaC15H18NO2S+
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Namebenzenesulfonylmethyl-dimethyl-phenylazanium
SMILESC[N+](C)(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C15H18NO2S/c1-16(2,14-9-5-3-6-10-14)13-19(17,18)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3/q+1
InChIKeyFQRWLONAQOUSKA-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonylmethyl-dimethyl-phenylazanium?
The IUPAC name of benzenesulfonylmethyl-dimethyl-phenylazanium (CID 58225844) is benzenesulfonylmethyl-dimethyl-phenylazanium.
What is the SMILES notation for benzenesulfonylmethyl-dimethyl-phenylazanium?
The canonical SMILES for benzenesulfonylmethyl-dimethyl-phenylazanium is C[N+](C)(CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzenesulfonylmethyl-dimethyl-phenylazanium?
The InChIKey is FQRWLONAQOUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO2S/c1-16(2,14-9-5-3-6-10-14)13-19(17,18)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3/q+1.
What are the key properties of benzenesulfonylmethyl-dimethyl-phenylazanium?
benzenesulfonylmethyl-dimethyl-phenylazanium has a molecular weight of 276.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonylmethyl-dimethyl-phenylazanium is sourced from PubChem (CID 58225844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).