3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid

C13H21NO6S2 — CID 153209795

IUPAC3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid
SMILESCOCN(COC)c1ccc(OSCCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H21NO6S2/c1-18-10-14(11-19-2)12-4-6-13(7-5-12)20-21-8-3-9-22(15,16)17/h4-7H,3,8-11H2,1-2H3,(H,15,16,17)
InChIKeyWLOFWPYRQKZWGO-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.01
Rot. Bonds11

About 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid

3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid (PubChem CID 153209795) has the molecular formula C13H21NO6S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid
PubChem CID153209795
Molecular FormulaC13H21NO6S2
Molecular Weight351.45 g/mol
Exact Mass351.08
IUPAC Name3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid
SMILESCOCN(COC)c1ccc(OSCCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H21NO6S2/c1-18-10-14(11-19-2)12-4-6-13(7-5-12)20-21-8-3-9-22(15,16)17/h4-7H,3,8-11H2,1-2H3,(H,15,16,17)
InChIKeyWLOFWPYRQKZWGO-UHFFFAOYSA-N
XLogP2.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid (CID 153209795) is 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid is COCN(COC)c1ccc(OSCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid?
The InChIKey is WLOFWPYRQKZWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S2/c1-18-10-14(11-19-2)12-4-6-13(7-5-12)20-21-8-3-9-22(15,16)17/h4-7H,3,8-11H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid?
3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid has a molecular weight of 351.45 g/mol, XLogP of 2.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(methoxymethyl)amino]phenoxy]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 153209795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).