sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene

C9H10BrNaO5S2 — CID 20688419

IUPACsodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene
SMILESCc1cc(S(=O)(=O)CCBr)ccc1SOO[O-].[Na+]
InChIInChI=1S/C9H11BrO5S2.Na/c1-7-6-8(17(12,13)5-4-10)2-3-9(7)16-15-14-11;/h2-3,6,11H,4-5H2,1H3;/q;+1/p-1
InChIKeyPPLOYTJSORJNKX-UHFFFAOYSA-M
MW365.20 g/mol
LogP-1.60
Rot. Bonds6

About sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene

sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene (PubChem CID 20688419) has the molecular formula C9H10BrNaO5S2 and a molecular weight of 365.20 g/mol. Its IUPAC name is sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene.

Molecular Properties

Compound Namesodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene
PubChem CID20688419
Molecular FormulaC9H10BrNaO5S2
Molecular Weight365.20 g/mol
Exact Mass363.91
IUPAC Namesodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene
SMILESCc1cc(S(=O)(=O)CCBr)ccc1SOO[O-].[Na+]
InChIInChI=1S/C9H11BrO5S2.Na/c1-7-6-8(17(12,13)5-4-10)2-3-9(7)16-15-14-11;/h2-3,6,11H,4-5H2,1H3;/q;+1/p-1
InChIKeyPPLOYTJSORJNKX-UHFFFAOYSA-M
XLogP-1.60
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene?
The IUPAC name of sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene (CID 20688419) is sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene.
What is the SMILES notation for sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene?
The canonical SMILES for sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene is Cc1cc(S(=O)(=O)CCBr)ccc1SOO[O-].[Na+].
What is the InChIKey of sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene?
The InChIKey is PPLOYTJSORJNKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11BrO5S2.Na/c1-7-6-8(17(12,13)5-4-10)2-3-9(7)16-15-14-11;/h2-3,6,11H,4-5H2,1H3;/q;+1/p-1.
What are the key properties of sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene?
sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene has a molecular weight of 365.20 g/mol, XLogP of -1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-bromoethylsulfonyl)-2-methyl-1-oxidoperoxysulfanylbenzene is sourced from PubChem (CID 20688419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).