sodium 3,5-dibromo-4-nitrosobenzenesulfonate

C6H2Br2NNaO4S — CID 23674744

IUPACsodium 3,5-dibromo-4-nitrosobenzenesulfonate
SMILESO=Nc1c(Br)cc(S(=O)(=O)[O-])cc1Br.[Na+]
InChIInChI=1S/C6H3Br2NO4S.Na/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10;/h1-2H,(H,11,12,13);/q;+1/p-1
InChIKeyJMWSYMVDBCVUIO-UHFFFAOYSA-M
MW366.95 g/mol
LogP-0.48
Rot. Bonds2

About sodium 3,5-dibromo-4-nitrosobenzenesulfonate

sodium 3,5-dibromo-4-nitrosobenzenesulfonate (PubChem CID 23674744) has the molecular formula C6H2Br2NNaO4S and a molecular weight of 366.95 g/mol. Its IUPAC name is sodium 3,5-dibromo-4-nitrosobenzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-dibromo-4-nitrosobenzenesulfonate
PubChem CID23674744
Molecular FormulaC6H2Br2NNaO4S
Molecular Weight366.95 g/mol
Exact Mass364.80
IUPAC Namesodium 3,5-dibromo-4-nitrosobenzenesulfonate
SMILESO=Nc1c(Br)cc(S(=O)(=O)[O-])cc1Br.[Na+]
InChIInChI=1S/C6H3Br2NO4S.Na/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10;/h1-2H,(H,11,12,13);/q;+1/p-1
InChIKeyJMWSYMVDBCVUIO-UHFFFAOYSA-M
XLogP-0.48
TPSA86.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.95
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3,5-dibromo-4-nitrosobenzenesulfonate?
The IUPAC name of sodium 3,5-dibromo-4-nitrosobenzenesulfonate (CID 23674744) is sodium 3,5-dibromo-4-nitrosobenzenesulfonate.
What is the SMILES notation for sodium 3,5-dibromo-4-nitrosobenzenesulfonate?
The canonical SMILES for sodium 3,5-dibromo-4-nitrosobenzenesulfonate is O=Nc1c(Br)cc(S(=O)(=O)[O-])cc1Br.[Na+].
What is the InChIKey of sodium 3,5-dibromo-4-nitrosobenzenesulfonate?
The InChIKey is JMWSYMVDBCVUIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Br2NO4S.Na/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10;/h1-2H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3,5-dibromo-4-nitrosobenzenesulfonate?
sodium 3,5-dibromo-4-nitrosobenzenesulfonate has a molecular weight of 366.95 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-dibromo-4-nitrosobenzenesulfonate is sourced from PubChem (CID 23674744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).