2-hydroxybutan-2-yl hydrogen sulfate;methanamine

C5H15NO5S — CID 174633946

IUPAC2-hydroxybutan-2-yl hydrogen sulfate;methanamine
SMILESCCC(C)(O)OS(=O)(=O)O.CN
InChIInChI=1S/C4H10O5S.CH5N/c1-3-4(2,5)9-10(6,7)8;1-2/h5H,3H2,1-2H3,(H,6,7,8);2H2,1H3
InChIKeyQKLSTFCUMKKTDE-UHFFFAOYSA-N
MW201.24 g/mol
LogP-0.50
Rot. Bonds3

About 2-hydroxybutan-2-yl hydrogen sulfate;methanamine

2-hydroxybutan-2-yl hydrogen sulfate;methanamine (PubChem CID 174633946) has the molecular formula C5H15NO5S and a molecular weight of 201.24 g/mol. Its IUPAC name is 2-hydroxybutan-2-yl hydrogen sulfate;methanamine.

Molecular Properties

Compound Name2-hydroxybutan-2-yl hydrogen sulfate;methanamine
PubChem CID174633946
Molecular FormulaC5H15NO5S
Molecular Weight201.24 g/mol
Exact Mass201.07
IUPAC Name2-hydroxybutan-2-yl hydrogen sulfate;methanamine
SMILESCCC(C)(O)OS(=O)(=O)O.CN
InChIInChI=1S/C4H10O5S.CH5N/c1-3-4(2,5)9-10(6,7)8;1-2/h5H,3H2,1-2H3,(H,6,7,8);2H2,1H3
InChIKeyQKLSTFCUMKKTDE-UHFFFAOYSA-N
XLogP-0.50
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
3-aminopentan-3-yl hydrogen sulfate
CID 88690327
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
2-aminobutan-2-ol;methanesulfonic acid;hydrochloride
CID 174426895
(3-amino-2-methylhexan-2-yl) hydrogen sulfate
CID 151799354
(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
CID 75593299
methanamine;2-methylbutan-2-ol
CID 142079467
1-amino-2-methylbutan-2-ol;methanesulfonic acid
CID 20512871
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
ethanol;methanamine;sulfuric acid
CID 174912363

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutan-2-yl hydrogen sulfate;methanamine?
The IUPAC name of 2-hydroxybutan-2-yl hydrogen sulfate;methanamine (CID 174633946) is 2-hydroxybutan-2-yl hydrogen sulfate;methanamine.
What is the SMILES notation for 2-hydroxybutan-2-yl hydrogen sulfate;methanamine?
The canonical SMILES for 2-hydroxybutan-2-yl hydrogen sulfate;methanamine is CCC(C)(O)OS(=O)(=O)O.CN.
What is the InChIKey of 2-hydroxybutan-2-yl hydrogen sulfate;methanamine?
The InChIKey is QKLSTFCUMKKTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S.CH5N/c1-3-4(2,5)9-10(6,7)8;1-2/h5H,3H2,1-2H3,(H,6,7,8);2H2,1H3.
What are the key properties of 2-hydroxybutan-2-yl hydrogen sulfate;methanamine?
2-hydroxybutan-2-yl hydrogen sulfate;methanamine has a molecular weight of 201.24 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutan-2-yl hydrogen sulfate;methanamine is sourced from PubChem (CID 174633946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).