3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid

C12H26O8S2 — CID 122215082

IUPAC3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C12H26O8S2/c13-21(14,15)11-5-9-19-7-3-1-2-4-8-20-10-6-12-22(16,17)18/h1-12H2,(H,13,14,15)(H,16,17,18)
InChIKeyBMJTWBPHSNUQDM-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.14
Rot. Bonds15

About 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid

3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid (PubChem CID 122215082) has the molecular formula C12H26O8S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid
PubChem CID122215082
Molecular FormulaC12H26O8S2
Molecular Weight362.47 g/mol
Exact Mass362.11
IUPAC Name3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C12H26O8S2/c13-21(14,15)11-5-9-19-7-3-1-2-4-8-20-10-6-12-22(16,17)18/h1-12H2,(H,13,14,15)(H,16,17,18)
InChIKeyBMJTWBPHSNUQDM-UHFFFAOYSA-N
XLogP1.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.14
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-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid (CID 122215082) is 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOCCCCCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid?
The InChIKey is BMJTWBPHSNUQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O8S2/c13-21(14,15)11-5-9-19-7-3-1-2-4-8-20-10-6-12-22(16,17)18/h1-12H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid?
3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid has a molecular weight of 362.47 g/mol, XLogP of 1.14, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-sulfopropoxy)hexoxy]propane-1-sulfonic acid is sourced from PubChem (CID 122215082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).