disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate

C18H32Na2O8S — CID 53428491

IUPACdisodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCCCCCCOCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H34O8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-18(21)16(15-17(19)20)27(22,23)24;;/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24);;/q;2*+1/p-2
InChIKeyWYZCVBFYFQESLU-UHFFFAOYSA-L
MW454.49 g/mol
LogP-4.47
Rot. Bonds18

About disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate

disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate (PubChem CID 53428491) has the molecular formula C18H32Na2O8S and a molecular weight of 454.49 g/mol. Its IUPAC name is disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
PubChem CID53428491
Molecular FormulaC18H32Na2O8S
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namedisodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCCCCCCOCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H34O8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-18(21)16(15-17(19)20)27(22,23)24;;/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24);;/q;2*+1/p-2
InChIKeyWYZCVBFYFQESLU-UHFFFAOYSA-L
XLogP-4.47
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 5-4.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436608
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
6-butoxy-4-oxo-3-sulfonatohexanoate
CID 58669244

Frequently Asked Questions

What is the IUPAC name of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate?
The IUPAC name of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate (CID 53428491) is disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate.
What is the SMILES notation for disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate?
The canonical SMILES for disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate is CCCCCCCCCCCCOCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate?
The InChIKey is WYZCVBFYFQESLU-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34O8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-18(21)16(15-17(19)20)27(22,23)24;;/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate?
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate has a molecular weight of 454.49 g/mol, XLogP of -4.47, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate is sourced from PubChem (CID 53428491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).