[4-(bromomethyl)phenyl]sulfonylmethyl carbamate

C9H10BrNO4S — CID 68876389

IUPAC[4-(bromomethyl)phenyl]sulfonylmethyl carbamate
SMILESNC(=O)OCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C9H10BrNO4S/c10-5-7-1-3-8(4-2-7)16(13,14)6-15-9(11)12/h1-4H,5-6H2,(H2,11,12)
InChIKeyWGTPZIIRTIMTFJ-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.41
Rot. Bonds4

About [4-(bromomethyl)phenyl]sulfonylmethyl carbamate

[4-(bromomethyl)phenyl]sulfonylmethyl carbamate (PubChem CID 68876389) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]sulfonylmethyl carbamate.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]sulfonylmethyl carbamate
PubChem CID68876389
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name[4-(bromomethyl)phenyl]sulfonylmethyl carbamate
SMILESNC(=O)OCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C9H10BrNO4S/c10-5-7-1-3-8(4-2-7)16(13,14)6-15-9(11)12/h1-4H,5-6H2,(H2,11,12)
InChIKeyWGTPZIIRTIMTFJ-UHFFFAOYSA-N
XLogP1.41
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(bromomethyl)phenyl]sulfonylmethyl carbamate 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]sulfonylmethyl carbamate?
The IUPAC name of [4-(bromomethyl)phenyl]sulfonylmethyl carbamate (CID 68876389) is [4-(bromomethyl)phenyl]sulfonylmethyl carbamate.
What is the SMILES notation for [4-(bromomethyl)phenyl]sulfonylmethyl carbamate?
The canonical SMILES for [4-(bromomethyl)phenyl]sulfonylmethyl carbamate is NC(=O)OCS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of [4-(bromomethyl)phenyl]sulfonylmethyl carbamate?
The InChIKey is WGTPZIIRTIMTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-5-7-1-3-8(4-2-7)16(13,14)6-15-9(11)12/h1-4H,5-6H2,(H2,11,12).
What are the key properties of [4-(bromomethyl)phenyl]sulfonylmethyl carbamate?
[4-(bromomethyl)phenyl]sulfonylmethyl carbamate has a molecular weight of 308.15 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]sulfonylmethyl carbamate is sourced from PubChem (CID 68876389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).