sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride

C18H37NaO9S — CID 174643431

IUPACsodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.OCCO.[H-].[Na+]
InChIInChI=1S/C16H30O7S.C2H6O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;3-1-2-4;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);3-4H,1-2H2;;/q;;+1;-1
InChIKeyLRMKKDMUNFSIAB-UHFFFAOYSA-N
MW452.54 g/mol
LogP-0.73
Rot. Bonds16

About sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride

sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride (PubChem CID 174643431) has the molecular formula C18H37NaO9S and a molecular weight of 452.54 g/mol. Its IUPAC name is sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride.

Molecular Properties

Compound Namesodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
PubChem CID174643431
Molecular FormulaC18H37NaO9S
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Namesodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.OCCO.[H-].[Na+]
InChIInChI=1S/C16H30O7S.C2H6O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;3-1-2-4;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);3-4H,1-2H2;;/q;;+1;-1
InChIKeyLRMKKDMUNFSIAB-UHFFFAOYSA-N
XLogP-0.73
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
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
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-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride?
The IUPAC name of sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride (CID 174643431) is sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride.
What is the SMILES notation for sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride?
The canonical SMILES for sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride is CCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.OCCO.[H-].[Na+].
What is the InChIKey of sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride?
The InChIKey is LRMKKDMUNFSIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S.C2H6O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;3-1-2-4;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);3-4H,1-2H2;;/q;;+1;-1.
What are the key properties of sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride?
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride has a molecular weight of 452.54 g/mol, XLogP of -0.73, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride is sourced from PubChem (CID 174643431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).