sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride

C10H19NaO7S — CID 174802925

IUPACsodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H18O7S.Na.H/c1-2-3-4-5-6-17-10(13)8(7-9(11)12)18(14,15)16;;/h8H,2-7H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1
InChIKeyUJCRDQWFDGHUSJ-UHFFFAOYSA-N
MW306.31 g/mol
LogP-2.04
Rot. Bonds9

About sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride

sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride (PubChem CID 174802925) has the molecular formula C10H19NaO7S and a molecular weight of 306.31 g/mol. Its IUPAC name is sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride.

Molecular Properties

Compound Namesodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
PubChem CID174802925
Molecular FormulaC10H19NaO7S
Molecular Weight306.31 g/mol
Exact Mass306.07
IUPAC Namesodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H18O7S.Na.H/c1-2-3-4-5-6-17-10(13)8(7-9(11)12)18(14,15)16;;/h8H,2-7H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1
InChIKeyUJCRDQWFDGHUSJ-UHFFFAOYSA-N
XLogP-2.04
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
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'}

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Related Compounds

disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153

Frequently Asked Questions

What is the IUPAC name of sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride?
The IUPAC name of sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride (CID 174802925) is sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride.
What is the SMILES notation for sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride?
The canonical SMILES for sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride is CCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride?
The InChIKey is UJCRDQWFDGHUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7S.Na.H/c1-2-3-4-5-6-17-10(13)8(7-9(11)12)18(14,15)16;;/h8H,2-7H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride?
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride has a molecular weight of 306.31 g/mol, XLogP of -2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride is sourced from PubChem (CID 174802925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).