1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid

C9H20O6S — CID 23369156

IUPAC1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid
SMILESCCC(OCC(CO)C(C)CO)S(=O)(=O)O
InChIInChI=1S/C9H20O6S/c1-3-9(16(12,13)14)15-6-8(5-11)7(2)4-10/h7-11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyKIZUCCVDVMJRFU-UHFFFAOYSA-N
MW256.32 g/mol
LogP-0.14
Rot. Bonds8

About 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid

1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid (PubChem CID 23369156) has the molecular formula C9H20O6S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid
PubChem CID23369156
Molecular FormulaC9H20O6S
Molecular Weight256.32 g/mol
Exact Mass256.10
IUPAC Name1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid
SMILESCCC(OCC(CO)C(C)CO)S(=O)(=O)O
InChIInChI=1S/C9H20O6S/c1-3-9(16(12,13)14)15-6-8(5-11)7(2)4-10/h7-11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyKIZUCCVDVMJRFU-UHFFFAOYSA-N
XLogP-0.14
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid?
The IUPAC name of 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid (CID 23369156) is 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid is CCC(OCC(CO)C(C)CO)S(=O)(=O)O.
What is the InChIKey of 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid?
The InChIKey is KIZUCCVDVMJRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O6S/c1-3-9(16(12,13)14)15-6-8(5-11)7(2)4-10/h7-11H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid?
1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid has a molecular weight of 256.32 g/mol, XLogP of -0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-(hydroxymethyl)-3-methylbutoxy]propane-1-sulfonic acid is sourced from PubChem (CID 23369156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).