3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C17H26O11S2 — CID 88558755

IUPAC3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1cc(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c1C(=O)OC
InChIInChI=1S/C17H26O11S2/c1-3-6-27-14-11-13(26-7-4-9-29(19,20)21)12-15(16(14)17(18)25-2)28-8-5-10-30(22,23)24/h11-12H,3-10H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyADDHAZCLPRQJOU-UHFFFAOYSA-N
MW470.52 g/mol
LogP1.58
Rot. Bonds14

About 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88558755) has the molecular formula C17H26O11S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88558755
Molecular FormulaC17H26O11S2
Molecular Weight470.52 g/mol
Exact Mass470.09
IUPAC Name3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCCCOc1cc(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c1C(=O)OC
InChIInChI=1S/C17H26O11S2/c1-3-6-27-14-11-13(26-7-4-9-29(19,20)21)12-15(16(14)17(18)25-2)28-8-5-10-30(22,23)24/h11-12H,3-10H2,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyADDHAZCLPRQJOU-UHFFFAOYSA-N
XLogP1.58
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88558755) is 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCOc1cc(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c1C(=O)OC.
What is the InChIKey of 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is ADDHAZCLPRQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O11S2/c1-3-6-27-14-11-13(26-7-4-9-29(19,20)21)12-15(16(14)17(18)25-2)28-8-5-10-30(22,23)24/h11-12H,3-10H2,1-2H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 470.52 g/mol, XLogP of 1.58, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxycarbonyl-3-propoxy-5-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).