3-(3-sulfopropoxy)propane-1-sulfonic acid

C6H14O7S2 — CID 15209914

IUPAC3-(3-sulfopropoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCS(=O)(=O)O
InChIInChI=1S/C6H14O7S2/c7-14(8,9)5-1-3-13-4-2-6-15(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12)
InChIKeyVMSUVWZFCQSDRU-UHFFFAOYSA-N
MW262.30 g/mol
LogP-0.44
Rot. Bonds8

About 3-(3-sulfopropoxy)propane-1-sulfonic acid

3-(3-sulfopropoxy)propane-1-sulfonic acid (PubChem CID 15209914) has the molecular formula C6H14O7S2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(3-sulfopropoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-sulfopropoxy)propane-1-sulfonic acid
PubChem CID15209914
Molecular FormulaC6H14O7S2
Molecular Weight262.30 g/mol
Exact Mass262.02
IUPAC Name3-(3-sulfopropoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCS(=O)(=O)O
InChIInChI=1S/C6H14O7S2/c7-14(8,9)5-1-3-13-4-2-6-15(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12)
InChIKeyVMSUVWZFCQSDRU-UHFFFAOYSA-N
XLogP-0.44
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-sulfopropoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(3-sulfopropoxy)propane-1-sulfonic acid (CID 15209914) is 3-(3-sulfopropoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-sulfopropoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-sulfopropoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-(3-sulfopropoxy)propane-1-sulfonic acid?
The InChIKey is VMSUVWZFCQSDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7S2/c7-14(8,9)5-1-3-13-4-2-6-15(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12).
What are the key properties of 3-(3-sulfopropoxy)propane-1-sulfonic acid?
3-(3-sulfopropoxy)propane-1-sulfonic acid has a molecular weight of 262.30 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfopropoxy)propane-1-sulfonic acid is sourced from PubChem (CID 15209914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).