tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate

C13H18BrNO4S — CID 90839866

IUPACtert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)19-12(16)15-9-20(17,18)11-6-4-10(8-14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyJRFGPXXTGCGTKI-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate

tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate (PubChem CID 90839866) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate
PubChem CID90839866
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Nametert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)19-12(16)15-9-20(17,18)11-6-4-10(8-14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyJRFGPXXTGCGTKI-UHFFFAOYSA-N
XLogP2.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate (CID 90839866) is tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate is CC(C)(C)OC(=O)NCS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate?
The InChIKey is JRFGPXXTGCGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-13(2,3)19-12(16)15-9-20(17,18)11-6-4-10(8-14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate?
tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate has a molecular weight of 364.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(bromomethyl)phenyl]sulfonylmethyl]carbamate is sourced from PubChem (CID 90839866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).