4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid

C10H15NO7S2 — CID 165177685

IUPAC4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid
SMILESCC(CCCS(=O)(=O)O)c1cccnc1OS(=O)(=O)O
InChIInChI=1S/C10H15NO7S2/c1-8(4-3-7-19(12,13)14)9-5-2-6-11-10(9)18-20(15,16)17/h2,5-6,8H,3-4,7H2,1H3,(H,12,13,14)(H,15,16,17)
InChIKeyGDYFUPDGOQGBTR-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.03
Rot. Bonds7

About 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid

4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid (PubChem CID 165177685) has the molecular formula C10H15NO7S2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid
PubChem CID165177685
Molecular FormulaC10H15NO7S2
Molecular Weight325.36 g/mol
Exact Mass325.03
IUPAC Name4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid
SMILESCC(CCCS(=O)(=O)O)c1cccnc1OS(=O)(=O)O
InChIInChI=1S/C10H15NO7S2/c1-8(4-3-7-19(12,13)14)9-5-2-6-11-10(9)18-20(15,16)17/h2,5-6,8H,3-4,7H2,1H3,(H,12,13,14)(H,15,16,17)
InChIKeyGDYFUPDGOQGBTR-UHFFFAOYSA-N
XLogP1.03
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid?
The IUPAC name of 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid (CID 165177685) is 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid.
What is the SMILES notation for 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid?
The canonical SMILES for 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid is CC(CCCS(=O)(=O)O)c1cccnc1OS(=O)(=O)O.
What is the InChIKey of 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid?
The InChIKey is GDYFUPDGOQGBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7S2/c1-8(4-3-7-19(12,13)14)9-5-2-6-11-10(9)18-20(15,16)17/h2,5-6,8H,3-4,7H2,1H3,(H,12,13,14)(H,15,16,17).
What are the key properties of 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid?
4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid has a molecular weight of 325.36 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfooxy-3-pyridinyl)pentane-1-sulfonic acid is sourced from PubChem (CID 165177685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).