1-cyclopropyl-4-(tribromomethylsulfonyl)benzene

C10H9Br3O2S — CID 71043483

IUPAC1-cyclopropyl-4-(tribromomethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(C2CC2)cc1)C(Br)(Br)Br
InChIInChI=1S/C10H9Br3O2S/c11-10(12,13)16(14,15)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2
InChIKeyUJRGHKUXAUUBSH-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.13
Rot. Bonds2

About 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene

1-cyclopropyl-4-(tribromomethylsulfonyl)benzene (PubChem CID 71043483) has the molecular formula C10H9Br3O2S and a molecular weight of 432.96 g/mol. Its IUPAC name is 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene.

Molecular Properties

Compound Name1-cyclopropyl-4-(tribromomethylsulfonyl)benzene
PubChem CID71043483
Molecular FormulaC10H9Br3O2S
Molecular Weight432.96 g/mol
Exact Mass429.79
IUPAC Name1-cyclopropyl-4-(tribromomethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(C2CC2)cc1)C(Br)(Br)Br
InChIInChI=1S/C10H9Br3O2S/c11-10(12,13)16(14,15)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2
InChIKeyUJRGHKUXAUUBSH-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene 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 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene?
The IUPAC name of 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene (CID 71043483) is 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene.
What is the SMILES notation for 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene?
The canonical SMILES for 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene is O=S(=O)(c1ccc(C2CC2)cc1)C(Br)(Br)Br.
What is the InChIKey of 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene?
The InChIKey is UJRGHKUXAUUBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3O2S/c11-10(12,13)16(14,15)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2.
What are the key properties of 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene?
1-cyclopropyl-4-(tribromomethylsulfonyl)benzene has a molecular weight of 432.96 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(tribromomethylsulfonyl)benzene is sourced from PubChem (CID 71043483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).