sodium 5-oxohexyl sulfate

C6H11NaO5S — CID 175694794

IUPACsodium 5-oxohexyl sulfate
SMILESCC(=O)CCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.Na/c1-6(7)4-2-3-5-11-12(8,9)10;/h2-5H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyAILRUNXRKYDLSJ-UHFFFAOYSA-M
MW218.21 g/mol
LogP-2.77
Rot. Bonds6

About sodium 5-oxohexyl sulfate

sodium 5-oxohexyl sulfate (PubChem CID 175694794) has the molecular formula C6H11NaO5S and a molecular weight of 218.21 g/mol. Its IUPAC name is sodium 5-oxohexyl sulfate.

Molecular Properties

Compound Namesodium 5-oxohexyl sulfate
PubChem CID175694794
Molecular FormulaC6H11NaO5S
Molecular Weight218.21 g/mol
Exact Mass218.02
IUPAC Namesodium 5-oxohexyl sulfate
SMILESCC(=O)CCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.Na/c1-6(7)4-2-3-5-11-12(8,9)10;/h2-5H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyAILRUNXRKYDLSJ-UHFFFAOYSA-M
XLogP-2.77
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecyl sulfate;4-oxopentanoic acid
CID 175169701
sodium (11-oxododecanoylamino)methyl sulfate
CID 175694995
19-oxoicosyl hydrogen sulfate
CID 88640625
disodium;acetic acid;dodecyl sulfate;acetate
CID 172806476
sodium;dodecyl sulfate;ethaneperoxoic acid
CID 175510391
calcium;dodecyl sulfate;octadecanoate
CID 88811506
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858
sodium heptacosyl sulfate
CID 155090064
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875

Frequently Asked Questions

What is the IUPAC name of sodium 5-oxohexyl sulfate?
The IUPAC name of sodium 5-oxohexyl sulfate (CID 175694794) is sodium 5-oxohexyl sulfate.
What is the SMILES notation for sodium 5-oxohexyl sulfate?
The canonical SMILES for sodium 5-oxohexyl sulfate is CC(=O)CCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-oxohexyl sulfate?
The InChIKey is AILRUNXRKYDLSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S.Na/c1-6(7)4-2-3-5-11-12(8,9)10;/h2-5H2,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 5-oxohexyl sulfate?
sodium 5-oxohexyl sulfate has a molecular weight of 218.21 g/mol, XLogP of -2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-oxohexyl sulfate is sourced from PubChem (CID 175694794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).