3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid

C14H18N2O6S4 — CID 4301902

IUPAC3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSc1nc2ccccc2nc1SCCCS(=O)(=O)O
InChIInChI=1S/C14H18N2O6S4/c17-25(18,19)9-3-7-23-13-14(24-8-4-10-26(20,21)22)16-12-6-2-1-5-11(12)15-13/h1-2,5-6H,3-4,7-10H2,(H,17,18,19)(H,20,21,22)
InChIKeyPQPLOTWLZKADPI-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.37
Rot. Bonds10

About 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid

3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid (PubChem CID 4301902) has the molecular formula C14H18N2O6S4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid
PubChem CID4301902
Molecular FormulaC14H18N2O6S4
Molecular Weight438.57 g/mol
Exact Mass438.00
IUPAC Name3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSc1nc2ccccc2nc1SCCCS(=O)(=O)O
InChIInChI=1S/C14H18N2O6S4/c17-25(18,19)9-3-7-23-13-14(24-8-4-10-26(20,21)22)16-12-6-2-1-5-11(12)15-13/h1-2,5-6H,3-4,7-10H2,(H,17,18,19)(H,20,21,22)
InChIKeyPQPLOTWLZKADPI-UHFFFAOYSA-N
XLogP2.37
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid (CID 4301902) is 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid is O=S(=O)(O)CCCSc1nc2ccccc2nc1SCCCS(=O)(=O)O.
What is the InChIKey of 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid?
The InChIKey is PQPLOTWLZKADPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S4/c17-25(18,19)9-3-7-23-13-14(24-8-4-10-26(20,21)22)16-12-6-2-1-5-11(12)15-13/h1-2,5-6H,3-4,7-10H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid?
3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid has a molecular weight of 438.57 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 4301902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).