1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid

C8H11NO7S2 — CID 141337691

IUPAC1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid
SMILESCCC(c1ncccc1OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H11NO7S2/c1-2-7(17(10,11)12)8-6(4-3-5-9-8)16-18(13,14)15/h3-5,7H,2H2,1H3,(H,10,11,12)(H,13,14,15)
InChIKeyWGZXJYOAKUNTPT-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.60
Rot. Bonds5

About 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid

1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid (PubChem CID 141337691) has the molecular formula C8H11NO7S2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid
PubChem CID141337691
Molecular FormulaC8H11NO7S2
Molecular Weight297.31 g/mol
Exact Mass297.00
IUPAC Name1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid
SMILESCCC(c1ncccc1OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H11NO7S2/c1-2-7(17(10,11)12)8-6(4-3-5-9-8)16-18(13,14)15/h3-5,7H,2H2,1H3,(H,10,11,12)(H,13,14,15)
InChIKeyWGZXJYOAKUNTPT-UHFFFAOYSA-N
XLogP0.60
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.60
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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Related Compounds

1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid
CID 141337690
1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid
CID 141437043
(2-propyl-3-pyridinyl) hydrogen sulfate
CID 141269769
1-quinolin-4-ylpropane-1-sulfonic acid
CID 90989010
(2-propylphenyl) hydrogen sulfate
CID 22461372
(2-ethoxyphenyl)-(3-ethyl-2-pyridinyl)methanol
CID 82731006
2-(2-chloropyridine-3-carbonyl)butanoic acid
CID 54180532
2-methyl-1-(2-propan-2-yl-3-pyridinyl)propan-1-one
CID 176935005
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
CID 151290444
2-amino-2-(3-methoxy-2-pyridinyl)acetic acid
CID 55295273
4-methyl-2-(3-propoxy-2-pyridinyl)pentanoic acid
CID 104571782
2,3-di(propan-2-yl)pyridine;ethanol
CID 159072457

Frequently Asked Questions

What is the IUPAC name of 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid?
The IUPAC name of 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid (CID 141337691) is 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid?
The canonical SMILES for 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid is CCC(c1ncccc1OS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid?
The InChIKey is WGZXJYOAKUNTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO7S2/c1-2-7(17(10,11)12)8-6(4-3-5-9-8)16-18(13,14)15/h3-5,7H,2H2,1H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid?
1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid has a molecular weight of 297.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid is sourced from PubChem (CID 141337691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).