azane;1,4-dihydroxypentan-3-yl hydrogen sulfate

C5H15NO6S — CID 174144532

IUPACazane;1,4-dihydroxypentan-3-yl hydrogen sulfate
SMILESCC(O)C(CCO)OS(=O)(=O)O.N
InChIInChI=1S/C5H12O6S.H3N/c1-4(7)5(2-3-6)11-12(8,9)10;/h4-7H,2-3H2,1H3,(H,8,9,10);1H3
InChIKeyXETGFEULSOCIKJ-UHFFFAOYSA-N
MW217.24 g/mol
LogP-0.90
Rot. Bonds5

About azane;1,4-dihydroxypentan-3-yl hydrogen sulfate

azane;1,4-dihydroxypentan-3-yl hydrogen sulfate (PubChem CID 174144532) has the molecular formula C5H15NO6S and a molecular weight of 217.24 g/mol. Its IUPAC name is azane;1,4-dihydroxypentan-3-yl hydrogen sulfate.

Molecular Properties

Compound Nameazane;1,4-dihydroxypentan-3-yl hydrogen sulfate
PubChem CID174144532
Molecular FormulaC5H15NO6S
Molecular Weight217.24 g/mol
Exact Mass217.06
IUPAC Nameazane;1,4-dihydroxypentan-3-yl hydrogen sulfate
SMILESCC(O)C(CCO)OS(=O)(=O)O.N
InChIInChI=1S/C5H12O6S.H3N/c1-4(7)5(2-3-6)11-12(8,9)10;/h4-7H,2-3H2,1H3,(H,8,9,10);1H3
InChIKeyXETGFEULSOCIKJ-UHFFFAOYSA-N
XLogP-0.90
TPSA139.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
1,3-disulfooxybutan-2-yl hydrogen sulfate
CID 118687694
pentan-2-yl hydrogen sulfate
CID 23335662
[(2S)-5-methylhexan-2-yl] hydrogen sulfate
CID 89320849
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
propan-2-yl hydrogen sulfate;zirconium
CID 175368295
[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
CID 142645299
azane;methyl 4-hydroxybutane-2-sulfonate
CID 174689205
(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate
CID 153296853

Frequently Asked Questions

What is the IUPAC name of azane;1,4-dihydroxypentan-3-yl hydrogen sulfate?
The IUPAC name of azane;1,4-dihydroxypentan-3-yl hydrogen sulfate (CID 174144532) is azane;1,4-dihydroxypentan-3-yl hydrogen sulfate.
What is the SMILES notation for azane;1,4-dihydroxypentan-3-yl hydrogen sulfate?
The canonical SMILES for azane;1,4-dihydroxypentan-3-yl hydrogen sulfate is CC(O)C(CCO)OS(=O)(=O)O.N.
What is the InChIKey of azane;1,4-dihydroxypentan-3-yl hydrogen sulfate?
The InChIKey is XETGFEULSOCIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S.H3N/c1-4(7)5(2-3-6)11-12(8,9)10;/h4-7H,2-3H2,1H3,(H,8,9,10);1H3.
What are the key properties of azane;1,4-dihydroxypentan-3-yl hydrogen sulfate?
azane;1,4-dihydroxypentan-3-yl hydrogen sulfate has a molecular weight of 217.24 g/mol, XLogP of -0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,4-dihydroxypentan-3-yl hydrogen sulfate is sourced from PubChem (CID 174144532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).