[4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium

C9H13BrNO2S+ — CID 69457215

IUPAC[4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium
SMILESC[N+](C)(c1ccc(CBr)cc1)S(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-11(2,14(12)13)9-5-3-8(7-10)4-6-9/h3-6H,7H2,1-2H3/p+1
InChIKeySBGJXDUWMBFJTB-UHFFFAOYSA-O
MW279.18 g/mol
LogP2.29
Rot. Bonds3

About [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium

[4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium (PubChem CID 69457215) has the molecular formula C9H13BrNO2S+ and a molecular weight of 279.18 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium
PubChem CID69457215
Molecular FormulaC9H13BrNO2S+
Molecular Weight279.18 g/mol
Exact Mass277.98
IUPAC Name[4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium
SMILESC[N+](C)(c1ccc(CBr)cc1)S(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-11(2,14(12)13)9-5-3-8(7-10)4-6-9/h3-6H,7H2,1-2H3/p+1
InChIKeySBGJXDUWMBFJTB-UHFFFAOYSA-O
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium?
The IUPAC name of [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium (CID 69457215) is [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium.
What is the SMILES notation for [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium?
The canonical SMILES for [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium is C[N+](C)(c1ccc(CBr)cc1)S(=O)O.
What is the InChIKey of [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium?
The InChIKey is SBGJXDUWMBFJTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12BrNO2S/c1-11(2,14(12)13)9-5-3-8(7-10)4-6-9/h3-6H,7H2,1-2H3/p+1.
What are the key properties of [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium?
[4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium has a molecular weight of 279.18 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]-dimethyl-sulfinoazanium is sourced from PubChem (CID 69457215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).