[4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium

C15H18NO3S+ — CID 58225770

IUPAC[4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium
SMILESC[N+](C)(c1ccccc1)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H18NO3S/c1-16(2,14-6-4-3-5-7-14)20(18,19)15-10-8-13(12-17)9-11-15/h3-11,17H,12H2,1-2H3/q+1
InChIKeySVCBBOKAQGJSPO-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.13
Rot. Bonds4

About [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium

[4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium (PubChem CID 58225770) has the molecular formula C15H18NO3S+ and a molecular weight of 292.38 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium
PubChem CID58225770
Molecular FormulaC15H18NO3S+
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name[4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium
SMILESC[N+](C)(c1ccccc1)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C15H18NO3S/c1-16(2,14-6-4-3-5-7-14)20(18,19)15-10-8-13(12-17)9-11-15/h3-11,17H,12H2,1-2H3/q+1
InChIKeySVCBBOKAQGJSPO-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium?
The IUPAC name of [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium (CID 58225770) is [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium?
The canonical SMILES for [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium is C[N+](C)(c1ccccc1)S(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium?
The InChIKey is SVCBBOKAQGJSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO3S/c1-16(2,14-6-4-3-5-7-14)20(18,19)15-10-8-13(12-17)9-11-15/h3-11,17H,12H2,1-2H3/q+1.
What are the key properties of [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium?
[4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium has a molecular weight of 292.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]sulfonyl-dimethyl-phenylazanium is sourced from PubChem (CID 58225770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).