methyl hydrogen sulfate;hydrobromide

CH5BrO4S — CID 87338714

IUPACmethyl hydrogen sulfate;hydrobromide
SMILESBr.COS(=O)(=O)O
InChIInChI=1S/CH4O4S.BrH/c1-5-6(2,3)4;/h1H3,(H,2,3,4);1H
InChIKeyNZBHSEACJFETHP-UHFFFAOYSA-N
MW193.02 g/mol
LogP0.01
Rot. Bonds1

About methyl hydrogen sulfate;hydrobromide

methyl hydrogen sulfate;hydrobromide (PubChem CID 87338714) has the molecular formula CH5BrO4S and a molecular weight of 193.02 g/mol. Its IUPAC name is methyl hydrogen sulfate;hydrobromide.

Molecular Properties

Compound Namemethyl hydrogen sulfate;hydrobromide
PubChem CID87338714
Molecular FormulaCH5BrO4S
Molecular Weight193.02 g/mol
Exact Mass191.91
IUPAC Namemethyl hydrogen sulfate;hydrobromide
SMILESBr.COS(=O)(=O)O
InChIInChI=1S/CH4O4S.BrH/c1-5-6(2,3)4;/h1H3,(H,2,3,4);1H
InChIKeyNZBHSEACJFETHP-UHFFFAOYSA-N
XLogP0.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.02
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;hydrobromide?
The IUPAC name of methyl hydrogen sulfate;hydrobromide (CID 87338714) is methyl hydrogen sulfate;hydrobromide.
What is the SMILES notation for methyl hydrogen sulfate;hydrobromide?
The canonical SMILES for methyl hydrogen sulfate;hydrobromide is Br.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;hydrobromide?
The InChIKey is NZBHSEACJFETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4O4S.BrH/c1-5-6(2,3)4;/h1H3,(H,2,3,4);1H.
What are the key properties of methyl hydrogen sulfate;hydrobromide?
methyl hydrogen sulfate;hydrobromide has a molecular weight of 193.02 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;hydrobromide is sourced from PubChem (CID 87338714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).