butanoyl chloride;methyl hydrogen sulfate

C5H11ClO5S — CID 158966623

IUPACbutanoyl chloride;methyl hydrogen sulfate
SMILESCCCC(=O)Cl.COS(=O)(=O)O
InChIInChI=1S/C4H7ClO.CH4O4S/c1-2-3-4(5)6;1-5-6(2,3)4/h2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyJNHAXZMBSXGMDT-UHFFFAOYSA-N
MW218.66 g/mol
LogP0.99
Rot. Bonds3

About butanoyl chloride;methyl hydrogen sulfate

butanoyl chloride;methyl hydrogen sulfate (PubChem CID 158966623) has the molecular formula C5H11ClO5S and a molecular weight of 218.66 g/mol. Its IUPAC name is butanoyl chloride;methyl hydrogen sulfate.

Molecular Properties

Compound Namebutanoyl chloride;methyl hydrogen sulfate
PubChem CID158966623
Molecular FormulaC5H11ClO5S
Molecular Weight218.66 g/mol
Exact Mass218.00
IUPAC Namebutanoyl chloride;methyl hydrogen sulfate
SMILESCCCC(=O)Cl.COS(=O)(=O)O
InChIInChI=1S/C4H7ClO.CH4O4S/c1-2-3-4(5)6;1-5-6(2,3)4/h2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyJNHAXZMBSXGMDT-UHFFFAOYSA-N
XLogP0.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanoyl chloride;hydroiodide
CID 162309857
copper;methyl hydrogen sulfate
CID 175275891
methyl hydrogen sulfate;hydrobromide
CID 87338714
methyl hydrogen sulfate;oxalic acid
CID 88784416
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
methyl hydrogen sulfate;N-propylhydroxylamine
CID 173272383
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile
CID 173289203
ethyl hydrogen sulfate;methyl butanoate
CID 87354898
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate
CID 173235379

Frequently Asked Questions

What is the IUPAC name of butanoyl chloride;methyl hydrogen sulfate?
The IUPAC name of butanoyl chloride;methyl hydrogen sulfate (CID 158966623) is butanoyl chloride;methyl hydrogen sulfate.
What is the SMILES notation for butanoyl chloride;methyl hydrogen sulfate?
The canonical SMILES for butanoyl chloride;methyl hydrogen sulfate is CCCC(=O)Cl.COS(=O)(=O)O.
What is the InChIKey of butanoyl chloride;methyl hydrogen sulfate?
The InChIKey is JNHAXZMBSXGMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO.CH4O4S/c1-2-3-4(5)6;1-5-6(2,3)4/h2-3H2,1H3;1H3,(H,2,3,4).
What are the key properties of butanoyl chloride;methyl hydrogen sulfate?
butanoyl chloride;methyl hydrogen sulfate has a molecular weight of 218.66 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl chloride;methyl hydrogen sulfate is sourced from PubChem (CID 158966623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).