4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid

C8H14O9S — CID 88833180

IUPAC4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid
SMILESO=C(CC(C(=O)O)S(=O)(=O)O)OCCOCCO
InChIInChI=1S/C8H14O9S/c9-1-2-16-3-4-17-7(10)5-6(8(11)12)18(13,14)15/h6,9H,1-5H2,(H,11,12)(H,13,14,15)
InChIKeySNQOJCJIMCYDFD-UHFFFAOYSA-N
MW286.26 g/mol
LogP-1.73
Rot. Bonds9

About 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid

4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid (PubChem CID 88833180) has the molecular formula C8H14O9S and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid
PubChem CID88833180
Molecular FormulaC8H14O9S
Molecular Weight286.26 g/mol
Exact Mass286.04
IUPAC Name4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid
SMILESO=C(CC(C(=O)O)S(=O)(=O)O)OCCOCCO
InChIInChI=1S/C8H14O9S/c9-1-2-16-3-4-17-7(10)5-6(8(11)12)18(13,14)15/h6,9H,1-5H2,(H,11,12)(H,13,14,15)
InChIKeySNQOJCJIMCYDFD-UHFFFAOYSA-N
XLogP-1.73
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
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

4-[2-[5-(2-dodecoxyethoxy)-3-hydroxy-3-(2-hydroxyethoxycarbonyl)-5-oxopentanoyl]oxyethoxy]-4-oxo-2-sulfobutanoic acid
CID 170852821
1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 160545561
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
CID 172740203
CID 172740203
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 6437440
2,2-dichloroacetic acid;2-(2-hydroxyethoxy)ethanol
CID 87519110
1,4-dioxo-1,4-bis(2-propan-2-yloxyethoxy)butane-2-sulfonic acid
CID 132606274
2-sulfobutanedioic acid;hydrate
CID 87187855
12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid (CID 88833180) is 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid is O=C(CC(C(=O)O)S(=O)(=O)O)OCCOCCO.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid?
The InChIKey is SNQOJCJIMCYDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O9S/c9-1-2-16-3-4-17-7(10)5-6(8(11)12)18(13,14)15/h6,9H,1-5H2,(H,11,12)(H,13,14,15).
What are the key properties of 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid?
4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid has a molecular weight of 286.26 g/mol, XLogP of -1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 88833180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).