4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate

C11H19NO4S — CID 173289001

IUPAC4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate
SMILESC=CC1(CCCCS(=O)(=O)O)C=CC=CN1.O
InChIInChI=1S/C11H17NO3S.H2O/c1-2-11(7-3-5-9-12-11)8-4-6-10-16(13,14)15;/h2-3,5,7,9,12H,1,4,6,8,10H2,(H,13,14,15);1H2
InChIKeyMLXQKAMARHAYHC-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.82
Rot. Bonds6

About 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate

4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate (PubChem CID 173289001) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate.

Molecular Properties

Compound Name4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate
PubChem CID173289001
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate
SMILESC=CC1(CCCCS(=O)(=O)O)C=CC=CN1.O
InChIInChI=1S/C11H17NO3S.H2O/c1-2-11(7-3-5-9-12-11)8-4-6-10-16(13,14)15;/h2-3,5,7,9,12H,1,4,6,8,10H2,(H,13,14,15);1H2
InChIKeyMLXQKAMARHAYHC-UHFFFAOYSA-N
XLogP0.82
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate?
The IUPAC name of 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate (CID 173289001) is 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate.
What is the SMILES notation for 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate?
The canonical SMILES for 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate is C=CC1(CCCCS(=O)(=O)O)C=CC=CN1.O.
What is the InChIKey of 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate?
The InChIKey is MLXQKAMARHAYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S.H2O/c1-2-11(7-3-5-9-12-11)8-4-6-10-16(13,14)15;/h2-3,5,7,9,12H,1,4,6,8,10H2,(H,13,14,15);1H2.
What are the key properties of 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate?
4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate has a molecular weight of 261.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenyl-1H-pyridin-2-yl)butane-1-sulfonic acid;hydrate is sourced from PubChem (CID 173289001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).