methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride

CH16BrClN3O17PS3 — CID 159037040

IUPACmethylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride
SMILESBr.CNS(=O)(=O)O.Cl.NS(=O)(=O)O.O=P(O)(O)O.O=S(=O)(O)O.O=[N+]([O-])O
InChIInChI=1S/CH5NO3S.BrH.ClH.H3NO3S.HNO3.H3O4P.H2O4S/c1-2-6(3,4)5;;;1-5(2,3)4;2-1(3)4;2*1-5(2,3)4/h2H,1H3,(H,3,4,5);2*1H;(H3,1,2,3,4);(H,2,3,4);(H3,1,2,3,4);(H2,1,2,3,4)
InChIKeyJVOVIKNGRGGUCU-UHFFFAOYSA-N
MW584.68 g/mol
LogP-3.17
Rot. Bonds1

About methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride

methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride (PubChem CID 159037040) has the molecular formula CH16BrClN3O17PS3 and a molecular weight of 584.68 g/mol. Its IUPAC name is methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride.

Molecular Properties

Compound Namemethylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride
PubChem CID159037040
Molecular FormulaCH16BrClN3O17PS3
Molecular Weight584.68 g/mol
Exact Mass582.83
IUPAC Namemethylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride
SMILESBr.CNS(=O)(=O)O.Cl.NS(=O)(=O)O.O=P(O)(O)O.O=S(=O)(O)O.O=[N+]([O-])O
InChIInChI=1S/CH5NO3S.BrH.ClH.H3NO3S.HNO3.H3O4P.H2O4S/c1-2-6(3,4)5;;;1-5(2,3)4;2-1(3)4;2*1-5(2,3)4/h2H,1H3,(H,3,4,5);2*1H;(H3,1,2,3,4);(H,2,3,4);(H3,1,2,3,4);(H2,1,2,3,4)
InChIKeyJVOVIKNGRGGUCU-UHFFFAOYSA-N
XLogP-3.17
TPSA362.52 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 5-3.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 159704639
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CID 172744978
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methanesulfonic acid;methylphosphonic acid;nitromethane
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sodium;hydride;nitric acid;sulfuric acid
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CID 173395522
N-methylmethanamine;nitric acid
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azane;methylsulfamic acid
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CID 174647976

Frequently Asked Questions

What is the IUPAC name of methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride?
The IUPAC name of methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride (CID 159037040) is methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride.
What is the SMILES notation for methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride?
The canonical SMILES for methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride is Br.CNS(=O)(=O)O.Cl.NS(=O)(=O)O.O=P(O)(O)O.O=S(=O)(O)O.O=[N+]([O-])O.
What is the InChIKey of methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride?
The InChIKey is JVOVIKNGRGGUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/CH5NO3S.BrH.ClH.H3NO3S.HNO3.H3O4P.H2O4S/c1-2-6(3,4)5;;;1-5(2,3)4;2-1(3)4;2*1-5(2,3)4/h2H,1H3,(H,3,4,5);2*1H;(H3,1,2,3,4);(H,2,3,4);(H3,1,2,3,4);(H2,1,2,3,4).
What are the key properties of methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride?
methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride has a molecular weight of 584.68 g/mol, XLogP of -3.17, 1 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfamic acid;nitric acid;phosphoric acid;sulfamic acid;sulfuric acid;hydrobromide;hydrochloride is sourced from PubChem (CID 159037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).