3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate

C9H12BrNO5S2 — CID 121277771

IUPAC3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate
SMILES[H]N=S(=O)(CCCOS(=O)(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrNO5S2/c10-8-2-4-9(5-3-8)17(11,12)7-1-6-16-18(13,14)15/h2-5,11H,1,6-7H2,(H,13,14,15)
InChIKeyYSZCJWNCOWGIOQ-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.06
Rot. Bonds6

About 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate

3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate (PubChem CID 121277771) has the molecular formula C9H12BrNO5S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate
PubChem CID121277771
Molecular FormulaC9H12BrNO5S2
Molecular Weight358.24 g/mol
Exact Mass356.93
IUPAC Name3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate
SMILES[H]N=S(=O)(CCCOS(=O)(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrNO5S2/c10-8-2-4-9(5-3-8)17(11,12)7-1-6-16-18(13,14)15/h2-5,11H,1,6-7H2,(H,13,14,15)
InChIKeyYSZCJWNCOWGIOQ-UHFFFAOYSA-N
XLogP2.06
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate?
The IUPAC name of 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate (CID 121277771) is 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate?
The canonical SMILES for 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate is [H]N=S(=O)(CCCOS(=O)(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate?
The InChIKey is YSZCJWNCOWGIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO5S2/c10-8-2-4-9(5-3-8)17(11,12)7-1-6-16-18(13,14)15/h2-5,11H,1,6-7H2,(H,13,14,15).
What are the key properties of 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate?
3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate has a molecular weight of 358.24 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonimidoyl]propyl hydrogen sulfate is sourced from PubChem (CID 121277771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).