3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid

C9H20O8S2 — CID 122219809

IUPAC3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCOCCCS(=O)(=O)O
InChIInChI=1S/C9H20O8S2/c10-18(11,12)8-2-6-16-4-1-5-17-7-3-9-19(13,14)15/h1-9H2,(H,10,11,12)(H,13,14,15)
InChIKeyPIQRVDNQKLJRJM-UHFFFAOYSA-N
MW320.39 g/mol
LogP-0.03
Rot. Bonds12

About 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid

3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid (PubChem CID 122219809) has the molecular formula C9H20O8S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid
PubChem CID122219809
Molecular FormulaC9H20O8S2
Molecular Weight320.39 g/mol
Exact Mass320.06
IUPAC Name3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCOCCCS(=O)(=O)O
InChIInChI=1S/C9H20O8S2/c10-18(11,12)8-2-6-16-4-1-5-17-7-3-9-19(13,14)15/h1-9H2,(H,10,11,12)(H,13,14,15)
InChIKeyPIQRVDNQKLJRJM-UHFFFAOYSA-N
XLogP-0.03
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid (CID 122219809) is 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOCCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid?
The InChIKey is PIQRVDNQKLJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O8S2/c10-18(11,12)8-2-6-16-4-1-5-17-7-3-9-19(13,14)15/h1-9H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid?
3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid has a molecular weight of 320.39 g/mol, XLogP of -0.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-sulfopropoxy)propoxy]propane-1-sulfonic acid is sourced from PubChem (CID 122219809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).