4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid

C6H10O9S — CID 139833959

IUPAC4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OCC(O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O9S/c7-4(8)1-3(16(12,13)14)6(11)15-2-5(9)10/h3,5,9-10H,1-2H2,(H,7,8)(H,12,13,14)
InChIKeyGTEMDTSGZSWAPA-UHFFFAOYSA-N
MW258.20 g/mol
LogP-2.43
Rot. Bonds6

About 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid

4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 139833959) has the molecular formula C6H10O9S and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid
PubChem CID139833959
Molecular FormulaC6H10O9S
Molecular Weight258.20 g/mol
Exact Mass258.00
IUPAC Name4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid
SMILESO=C(O)CC(C(=O)OCC(O)O)S(=O)(=O)O
InChIInChI=1S/C6H10O9S/c7-4(8)1-3(16(12,13)14)6(11)15-2-5(9)10/h3,5,9-10H,1-2H2,(H,7,8)(H,12,13,14)
InChIKeyGTEMDTSGZSWAPA-UHFFFAOYSA-N
XLogP-2.43
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
CID 22463796
4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
CID 87611121
cyanamide;2-sulfobutanedioic acid
CID 172826907
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid (CID 139833959) is 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid is O=C(O)CC(C(=O)OCC(O)O)S(=O)(=O)O.
What is the InChIKey of 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is GTEMDTSGZSWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O9S/c7-4(8)1-3(16(12,13)14)6(11)15-2-5(9)10/h3,5,9-10H,1-2H2,(H,7,8)(H,12,13,14).
What are the key properties of 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid?
4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 258.20 g/mol, XLogP of -2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dihydroxyethoxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 139833959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).