4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid

C9H20O5S — CID 87750692

IUPAC4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid
SMILESCCC(CC)(CO)C(C(C)O)S(=O)(=O)O
InChIInChI=1S/C9H20O5S/c1-4-9(5-2,6-10)8(7(3)11)15(12,13)14/h7-8,10-11H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyQCULYWVZHGCAQU-UHFFFAOYSA-N
MW240.32 g/mol
LogP0.42
Rot. Bonds6

About 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid

4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid (PubChem CID 87750692) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid.

Molecular Properties

Compound Name4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid
PubChem CID87750692
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Name4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid
SMILESCCC(CC)(CO)C(C(C)O)S(=O)(=O)O
InChIInChI=1S/C9H20O5S/c1-4-9(5-2,6-10)8(7(3)11)15(12,13)14/h7-8,10-11H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyQCULYWVZHGCAQU-UHFFFAOYSA-N
XLogP0.42
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.42
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 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid?
The IUPAC name of 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid (CID 87750692) is 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid.
What is the SMILES notation for 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid?
The canonical SMILES for 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid is CCC(CC)(CO)C(C(C)O)S(=O)(=O)O.
What is the InChIKey of 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid?
The InChIKey is QCULYWVZHGCAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S/c1-4-9(5-2,6-10)8(7(3)11)15(12,13)14/h7-8,10-11H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid?
4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid has a molecular weight of 240.32 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-hydroxy-4-(hydroxymethyl)hexane-3-sulfonic acid is sourced from PubChem (CID 87750692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).