sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen

C17H35NaO11S-2 — CID 158528335

IUPACsodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen
SMILESO=C([O-])CCCCCO.O=C([O-])CCCCO.O=S(=O)([O-])CC(O)CCCCO.[H][H].[Na+]
InChIInChI=1S/C6H14O5S.C6H12O3.C5H10O3.Na.H2/c7-4-2-1-3-6(8)5-12(9,10)11;7-5-3-1-2-4-6(8)9;6-4-2-1-3-5(7)8;;/h6-8H,1-5H2,(H,9,10,11);7H,1-5H2,(H,8,9);6H,1-4H2,(H,7,8);;1H/q;;;+1;/p-3
InChIKeyFVUMZNYNBSUNFW-UHFFFAOYSA-K
MW470.51 g/mol
LogP-5.51
Rot. Bonds15

About sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen

sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen (PubChem CID 158528335) has the molecular formula C17H35NaO11S-2 and a molecular weight of 470.51 g/mol. Its IUPAC name is sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen.

Molecular Properties

Compound Namesodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen
PubChem CID158528335
Molecular FormulaC17H35NaO11S-2
Molecular Weight470.51 g/mol
Exact Mass470.18
IUPAC Namesodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen
SMILESO=C([O-])CCCCCO.O=C([O-])CCCCO.O=S(=O)([O-])CC(O)CCCCO.[H][H].[Na+]
InChIInChI=1S/C6H14O5S.C6H12O3.C5H10O3.Na.H2/c7-4-2-1-3-6(8)5-12(9,10)11;7-5-3-1-2-4-6(8)9;6-4-2-1-3-5(7)8;;/h6-8H,1-5H2,(H,9,10,11);7H,1-5H2,(H,8,9);6H,1-4H2,(H,7,8);;1H/q;;;+1;/p-3
InChIKeyFVUMZNYNBSUNFW-UHFFFAOYSA-K
XLogP-5.51
TPSA218.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 5-5.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium 9,10,16-trihydroxyhexadecanoate
CID 23716744
(9S,10R)-9,10,16-trihydroxyhexadecanoate
CID 7269315
sodium 6,8-dihydroxyoctanoate
CID 23714776
3-hydroxydecanedioate
CID 20848938
calcium;lithium;tris(18-hydroxyoctadecanoate)
CID 173343928
30-hydroxytriacontanoate
CID 71768153
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
tetrakis(6-hydroxyhexanoate);titanium(4+)
CID 173190701
strontium bis(6-hydroxyhexanoate)
CID 156828259
magnesium bis(6-hydroxyhexanoate)
CID 156828255
magnesium bis(2-hydroxyoctadecane-1-sulfonate)
CID 122611149
sodium;dodecan-1-ol;octadecanoate
CID 174506535

Frequently Asked Questions

What is the IUPAC name of sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen?
The IUPAC name of sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen (CID 158528335) is sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen.
What is the SMILES notation for sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen?
The canonical SMILES for sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen is O=C([O-])CCCCCO.O=C([O-])CCCCO.O=S(=O)([O-])CC(O)CCCCO.[H][H].[Na+].
What is the InChIKey of sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen?
The InChIKey is FVUMZNYNBSUNFW-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H14O5S.C6H12O3.C5H10O3.Na.H2/c7-4-2-1-3-6(8)5-12(9,10)11;7-5-3-1-2-4-6(8)9;6-4-2-1-3-5(7)8;;/h6-8H,1-5H2,(H,9,10,11);7H,1-5H2,(H,8,9);6H,1-4H2,(H,7,8);;1H/q;;;+1;/p-3.
What are the key properties of sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen?
sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen has a molecular weight of 470.51 g/mol, XLogP of -5.51, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,6-dihydroxyhexane-1-sulfonate;6-hydroxyhexanoate;5-hydroxypentanoate;molecular hydrogen is sourced from PubChem (CID 158528335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).