3-ethyl-3-hydroxy-5-sulfopentanoic acid

C7H14O6S — CID 174766202

IUPAC3-ethyl-3-hydroxy-5-sulfopentanoic acid
SMILESCCC(O)(CCS(=O)(=O)O)CC(=O)O
InChIInChI=1S/C7H14O6S/c1-2-7(10,5-6(8)9)3-4-14(11,12)13/h10H,2-5H2,1H3,(H,8,9)(H,11,12,13)
InChIKeyYZBLGCFNXMREGP-UHFFFAOYSA-N
MW226.25 g/mol
LogP-0.12
Rot. Bonds6

About 3-ethyl-3-hydroxy-5-sulfopentanoic acid

3-ethyl-3-hydroxy-5-sulfopentanoic acid (PubChem CID 174766202) has the molecular formula C7H14O6S and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-5-sulfopentanoic acid.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-5-sulfopentanoic acid
PubChem CID174766202
Molecular FormulaC7H14O6S
Molecular Weight226.25 g/mol
Exact Mass226.05
IUPAC Name3-ethyl-3-hydroxy-5-sulfopentanoic acid
SMILESCCC(O)(CCS(=O)(=O)O)CC(=O)O
InChIInChI=1S/C7H14O6S/c1-2-7(10,5-6(8)9)3-4-14(11,12)13/h10H,2-5H2,1H3,(H,8,9)(H,11,12,13)
InChIKeyYZBLGCFNXMREGP-UHFFFAOYSA-N
XLogP-0.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-5-sulfopentanoic acid?
The IUPAC name of 3-ethyl-3-hydroxy-5-sulfopentanoic acid (CID 174766202) is 3-ethyl-3-hydroxy-5-sulfopentanoic acid.
What is the SMILES notation for 3-ethyl-3-hydroxy-5-sulfopentanoic acid?
The canonical SMILES for 3-ethyl-3-hydroxy-5-sulfopentanoic acid is CCC(O)(CCS(=O)(=O)O)CC(=O)O.
What is the InChIKey of 3-ethyl-3-hydroxy-5-sulfopentanoic acid?
The InChIKey is YZBLGCFNXMREGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S/c1-2-7(10,5-6(8)9)3-4-14(11,12)13/h10H,2-5H2,1H3,(H,8,9)(H,11,12,13).
What are the key properties of 3-ethyl-3-hydroxy-5-sulfopentanoic acid?
3-ethyl-3-hydroxy-5-sulfopentanoic acid has a molecular weight of 226.25 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-5-sulfopentanoic acid is sourced from PubChem (CID 174766202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).