sodium;N-bromosulfamate;toluene;trihydrate

C7H15BrNNaO6S — CID 23663923

IUPACsodium;N-bromosulfamate;toluene;trihydrate
SMILESCc1ccccc1.O.O.O.O=S(=O)([O-])NBr.[Na+]
InChIInChI=1S/C7H8.BrH2NO3S.Na.3H2O/c1-7-5-3-2-4-6-7;1-2-6(3,4)5;;;;/h2-6H,1H3;2H,(H,3,4,5);;3*1H2/q;;+1;;;/p-1
InChIKeyYCTDPLDTECODOT-UHFFFAOYSA-M
MW344.16 g/mol
LogP-4.13
Rot. Bonds1

About sodium;N-bromosulfamate;toluene;trihydrate

sodium;N-bromosulfamate;toluene;trihydrate (PubChem CID 23663923) has the molecular formula C7H15BrNNaO6S and a molecular weight of 344.16 g/mol. Its IUPAC name is sodium;N-bromosulfamate;toluene;trihydrate.

Molecular Properties

Compound Namesodium;N-bromosulfamate;toluene;trihydrate
PubChem CID23663923
Molecular FormulaC7H15BrNNaO6S
Molecular Weight344.16 g/mol
Exact Mass342.97
IUPAC Namesodium;N-bromosulfamate;toluene;trihydrate
SMILESCc1ccccc1.O.O.O.O=S(=O)([O-])NBr.[Na+]
InChIInChI=1S/C7H8.BrH2NO3S.Na.3H2O/c1-7-5-3-2-4-6-7;1-2-6(3,4)5;;;;/h2-6H,1H3;2H,(H,3,4,5);;3*1H2/q;;+1;;;/p-1
InChIKeyYCTDPLDTECODOT-UHFFFAOYSA-M
XLogP-4.13
TPSA163.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 5-4.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;N-bromosulfamate;toluene;trihydrate?
The IUPAC name of sodium;N-bromosulfamate;toluene;trihydrate (CID 23663923) is sodium;N-bromosulfamate;toluene;trihydrate.
What is the SMILES notation for sodium;N-bromosulfamate;toluene;trihydrate?
The canonical SMILES for sodium;N-bromosulfamate;toluene;trihydrate is Cc1ccccc1.O.O.O.O=S(=O)([O-])NBr.[Na+].
What is the InChIKey of sodium;N-bromosulfamate;toluene;trihydrate?
The InChIKey is YCTDPLDTECODOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8.BrH2NO3S.Na.3H2O/c1-7-5-3-2-4-6-7;1-2-6(3,4)5;;;;/h2-6H,1H3;2H,(H,3,4,5);;3*1H2/q;;+1;;;/p-1.
What are the key properties of sodium;N-bromosulfamate;toluene;trihydrate?
sodium;N-bromosulfamate;toluene;trihydrate has a molecular weight of 344.16 g/mol, XLogP of -4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-bromosulfamate;toluene;trihydrate is sourced from PubChem (CID 23663923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).