ethyl hydrogen sulfate;methyl butanoate

C7H16O6S — CID 87354898

IUPACethyl hydrogen sulfate;methyl butanoate
SMILESCCCC(=O)OC.CCOS(=O)(=O)O
InChIInChI=1S/C5H10O2.C2H6O4S/c1-3-4-5(6)7-2;1-2-6-7(3,4)5/h3-4H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyNOGMNWXZMKVODL-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.79
Rot. Bonds4

About ethyl hydrogen sulfate;methyl butanoate

ethyl hydrogen sulfate;methyl butanoate (PubChem CID 87354898) has the molecular formula C7H16O6S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl hydrogen sulfate;methyl butanoate.

Molecular Properties

Compound Nameethyl hydrogen sulfate;methyl butanoate
PubChem CID87354898
Molecular FormulaC7H16O6S
Molecular Weight228.27 g/mol
Exact Mass228.07
IUPAC Nameethyl hydrogen sulfate;methyl butanoate
SMILESCCCC(=O)OC.CCOS(=O)(=O)O
InChIInChI=1S/C5H10O2.C2H6O4S/c1-3-4-5(6)7-2;1-2-6-7(3,4)5/h3-4H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyNOGMNWXZMKVODL-UHFFFAOYSA-N
XLogP0.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
ethyl hydrogen sulfate
CID 6004
CID 171374935
CID 171374935
CID 175068530
CID 175068530
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
CID 173432224
CID 173432224
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952
methyl 3-ethylsulfonylpropanoate
CID 19377555
butan-2-ol;methyl butanoate;hydrochloride
CID 157406696
2,3-dihydroxybutanedioic acid;methyl butanoate
CID 174661800
ethane-1,2-diol;ethoxyethane;ethyl hydrogen sulfate
CID 87749122

Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;methyl butanoate?
The IUPAC name of ethyl hydrogen sulfate;methyl butanoate (CID 87354898) is ethyl hydrogen sulfate;methyl butanoate.
What is the SMILES notation for ethyl hydrogen sulfate;methyl butanoate?
The canonical SMILES for ethyl hydrogen sulfate;methyl butanoate is CCCC(=O)OC.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;methyl butanoate?
The InChIKey is NOGMNWXZMKVODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C2H6O4S/c1-3-4-5(6)7-2;1-2-6-7(3,4)5/h3-4H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl hydrogen sulfate;methyl butanoate?
ethyl hydrogen sulfate;methyl butanoate has a molecular weight of 228.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;methyl butanoate is sourced from PubChem (CID 87354898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).