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

C9H13NO7S2 — CID 141337690

IUPAC1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid
SMILESCCCC(c1ncccc1OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H13NO7S2/c1-2-4-8(18(11,12)13)9-7(5-3-6-10-9)17-19(14,15)16/h3,5-6,8H,2,4H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyRBUKDHBMLHHVAD-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.99
Rot. Bonds6

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

1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid (PubChem CID 141337690) has the molecular formula C9H13NO7S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid
PubChem CID141337690
Molecular FormulaC9H13NO7S2
Molecular Weight311.34 g/mol
Exact Mass311.01
IUPAC Name1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid
SMILESCCCC(c1ncccc1OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H13NO7S2/c1-2-4-8(18(11,12)13)9-7(5-3-6-10-9)17-19(14,15)16/h3,5-6,8H,2,4H2,1H3,(H,11,12,13)(H,14,15,16)
InChIKeyRBUKDHBMLHHVAD-UHFFFAOYSA-N
XLogP0.99
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.99
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-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid
CID 141437043
1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid
CID 141337691
(2-propyl-3-pyridinyl) hydrogen sulfate
CID 141269769
sodium 2-(3-methoxy-2-pyridinyl)pentanoate
CID 86812313
(2-propylphenyl) hydrogen sulfate
CID 22461372
1-(1-methylimidazol-2-yl)butane-1-sulfonic acid
CID 118491862
2-(3-fluoro-2-pyridinyl)pentanoic acid
CID 104571993
1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid
CID 87094783
1-(3-ethyl-2-pyridinyl)-2-methylpentan-1-ol
CID 107893026
4-methyl-2-(3-propoxy-2-pyridinyl)pentanoic acid
CID 104571782
(2-ethoxyphenyl)-(3-ethyl-2-pyridinyl)methanol
CID 82731006
N-methyl-2-[(2-methyl-3-pyridinyl)oxy]pentan-1-amine
CID 83045840

Frequently Asked Questions

What is the IUPAC name of 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid?
The IUPAC name of 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid (CID 141337690) is 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid.
What is the SMILES notation for 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid?
The canonical SMILES for 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid is CCCC(c1ncccc1OS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid?
The InChIKey is RBUKDHBMLHHVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7S2/c1-2-4-8(18(11,12)13)9-7(5-3-6-10-9)17-19(14,15)16/h3,5-6,8H,2,4H2,1H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid?
1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid has a molecular weight of 311.34 g/mol, XLogP of 0.99, 6 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)butane-1-sulfonic acid is sourced from PubChem (CID 141337690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).