3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C14H20O9S2 — CID 58983745

IUPAC3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCC(=O)c1c(OCCCS(=O)(=O)O)cccc1OCCCS(=O)(=O)O
InChIInChI=1S/C14H20O9S2/c1-11(15)14-12(22-7-3-9-24(16,17)18)5-2-6-13(14)23-8-4-10-25(19,20)21/h2,5-6H,3-4,7-10H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyFAHPHMKORNJQSQ-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.20
Rot. Bonds11

About 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 58983745) has the molecular formula C14H20O9S2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID58983745
Molecular FormulaC14H20O9S2
Molecular Weight396.44 g/mol
Exact Mass396.05
IUPAC Name3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCC(=O)c1c(OCCCS(=O)(=O)O)cccc1OCCCS(=O)(=O)O
InChIInChI=1S/C14H20O9S2/c1-11(15)14-12(22-7-3-9-24(16,17)18)5-2-6-13(14)23-8-4-10-25(19,20)21/h2,5-6H,3-4,7-10H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyFAHPHMKORNJQSQ-UHFFFAOYSA-N
XLogP1.20
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 58983745) is 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CC(=O)c1c(OCCCS(=O)(=O)O)cccc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is FAHPHMKORNJQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O9S2/c1-11(15)14-12(22-7-3-9-24(16,17)18)5-2-6-13(14)23-8-4-10-25(19,20)21/h2,5-6H,3-4,7-10H2,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 396.44 g/mol, XLogP of 1.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58983745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).