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

C10H15NO6S2 — CID 141437043

IUPAC1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid
SMILESCCCC(c1ncccc1OS(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C10H15NO6S2/c1-3-5-9(19(14,15)16)10-8(6-4-7-11-10)17-18(2,12)13/h4,6-7,9H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyDQNWZWSTEYCLTR-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.15
Rot. Bonds6

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

1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid (PubChem CID 141437043) has the molecular formula C10H15NO6S2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid
PubChem CID141437043
Molecular FormulaC10H15NO6S2
Molecular Weight309.36 g/mol
Exact Mass309.03
IUPAC Name1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid
SMILESCCCC(c1ncccc1OS(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C10H15NO6S2/c1-3-5-9(19(14,15)16)10-8(6-4-7-11-10)17-18(2,12)13/h4,6-7,9H,3,5H2,1-2H3,(H,14,15,16)
InChIKeyDQNWZWSTEYCLTR-UHFFFAOYSA-N
XLogP1.15
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-sulfooxy-2-pyridinyl)butane-1-sulfonic acid
CID 141337690
1-(3-sulfooxy-2-pyridinyl)propane-1-sulfonic acid
CID 141337691
(2-methyl-3-pyridinyl) methanesulfonate
CID 119084020
(2-methoxy-3-pyridinyl) methanesulfonate
CID 130831451
(2-propyl-3-pyridinyl) hydrogen sulfate
CID 141269769
sodium 2-(3-methoxy-2-pyridinyl)pentanoate
CID 86812313
1-(1-methylimidazol-2-yl)butane-1-sulfonic acid
CID 118491862
2-(3-fluoro-2-pyridinyl)pentanoic acid
CID 104571993
(2-hydroxyphenyl) methanesulfonate
CID 13248339
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
1-[5-(1-sulfobutoxy)naphthalen-1-yl]oxybutane-1-sulfonic acid
CID 87094783
1-(3-ethyl-2-pyridinyl)-2-methylpentan-1-ol
CID 107893026

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid?
The IUPAC name of 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid (CID 141437043) is 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid.
What is the SMILES notation for 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid?
The canonical SMILES for 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid is CCCC(c1ncccc1OS(C)(=O)=O)S(=O)(=O)O.
What is the InChIKey of 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid?
The InChIKey is DQNWZWSTEYCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6S2/c1-3-5-9(19(14,15)16)10-8(6-4-7-11-10)17-18(2,12)13/h4,6-7,9H,3,5H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid?
1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid has a molecular weight of 309.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyloxy-2-pyridinyl)butane-1-sulfonic acid is sourced from PubChem (CID 141437043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).