[(2S)-5-methylhexan-2-yl] hydrogen sulfate

C7H16O4S — CID 89320849

IUPAC[(2S)-5-methylhexan-2-yl] hydrogen sulfate
SMILESCC(C)CC[C@H](C)OS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-6(2)4-5-7(3)11-12(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)/t7-/m0/s1
InChIKeyGUEXQXQWYAFVKK-ZETCQYMHSA-N
MW196.27 g/mol
LogP1.63
Rot. Bonds5

About [(2S)-5-methylhexan-2-yl] hydrogen sulfate

[(2S)-5-methylhexan-2-yl] hydrogen sulfate (PubChem CID 89320849) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is [(2S)-5-methylhexan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-5-methylhexan-2-yl] hydrogen sulfate
PubChem CID89320849
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name[(2S)-5-methylhexan-2-yl] hydrogen sulfate
SMILESCC(C)CC[C@H](C)OS(=O)(=O)O
InChIInChI=1S/C7H16O4S/c1-6(2)4-5-7(3)11-12(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)/t7-/m0/s1
InChIKeyGUEXQXQWYAFVKK-ZETCQYMHSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.63
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

pentan-2-yl hydrogen sulfate
CID 23335662
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
4,6,8-trimethylnonan-2-yl hydrogen sulfate
CID 57244252
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate
CID 153296853
barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
CID 173237686
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
guanidine;propan-2-yl hydrogen sulfate
CID 175078270
[(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate
CID 134886332
5-methylhexan-2-yl prop-2-enoate
CID 151222941
13-methyl-9-sulfooxytetradecanoic acid
CID 171121192

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methylhexan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S)-5-methylhexan-2-yl] hydrogen sulfate (CID 89320849) is [(2S)-5-methylhexan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-5-methylhexan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-5-methylhexan-2-yl] hydrogen sulfate is CC(C)CC[C@H](C)OS(=O)(=O)O.
What is the InChIKey of [(2S)-5-methylhexan-2-yl] hydrogen sulfate?
The InChIKey is GUEXQXQWYAFVKK-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16O4S/c1-6(2)4-5-7(3)11-12(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)/t7-/m0/s1.
What are the key properties of [(2S)-5-methylhexan-2-yl] hydrogen sulfate?
[(2S)-5-methylhexan-2-yl] hydrogen sulfate has a molecular weight of 196.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methylhexan-2-yl] hydrogen sulfate is sourced from PubChem (CID 89320849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).