(4-bromophenyl)sulfonylimino-dibutylphosphanium

C14H22BrNO2PS+ — CID 118474018

IUPAC(4-bromophenyl)sulfonylimino-dibutylphosphanium
SMILESCCCC[P+](CCCC)=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO2PS/c1-3-5-11-19(12-6-4-2)16-20(17,18)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3/q+1
InChIKeyKJNGAANCSKMOQM-UHFFFAOYSA-N
MW379.28 g/mol
LogP5.40
Rot. Bonds8

About (4-bromophenyl)sulfonylimino-dibutylphosphanium

(4-bromophenyl)sulfonylimino-dibutylphosphanium (PubChem CID 118474018) has the molecular formula C14H22BrNO2PS+ and a molecular weight of 379.28 g/mol. Its IUPAC name is (4-bromophenyl)sulfonylimino-dibutylphosphanium.

Molecular Properties

Compound Name(4-bromophenyl)sulfonylimino-dibutylphosphanium
PubChem CID118474018
Molecular FormulaC14H22BrNO2PS+
Molecular Weight379.28 g/mol
Exact Mass378.03
IUPAC Name(4-bromophenyl)sulfonylimino-dibutylphosphanium
SMILESCCCC[P+](CCCC)=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H22BrNO2PS/c1-3-5-11-19(12-6-4-2)16-20(17,18)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3/q+1
InChIKeyKJNGAANCSKMOQM-UHFFFAOYSA-N
XLogP5.40
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.28
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)sulfonylimino-dibutylphosphanium?
The IUPAC name of (4-bromophenyl)sulfonylimino-dibutylphosphanium (CID 118474018) is (4-bromophenyl)sulfonylimino-dibutylphosphanium.
What is the SMILES notation for (4-bromophenyl)sulfonylimino-dibutylphosphanium?
The canonical SMILES for (4-bromophenyl)sulfonylimino-dibutylphosphanium is CCCC[P+](CCCC)=NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)sulfonylimino-dibutylphosphanium?
The InChIKey is KJNGAANCSKMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2PS/c1-3-5-11-19(12-6-4-2)16-20(17,18)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3/q+1.
What are the key properties of (4-bromophenyl)sulfonylimino-dibutylphosphanium?
(4-bromophenyl)sulfonylimino-dibutylphosphanium has a molecular weight of 379.28 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)sulfonylimino-dibutylphosphanium is sourced from PubChem (CID 118474018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).