4-pyridin-4-ylbutane-1-sulfonic acid

C9H13NO3S — CID 139889717

IUPAC4-pyridin-4-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1ccncc1
InChIInChI=1S/C9H13NO3S/c11-14(12,13)8-2-1-3-9-4-6-10-7-5-9/h4-7H,1-3,8H2,(H,11,12,13)
InChIKeyXVCYVJFEEOBJNC-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.29
Rot. Bonds5

About 4-pyridin-4-ylbutane-1-sulfonic acid

4-pyridin-4-ylbutane-1-sulfonic acid (PubChem CID 139889717) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-pyridin-4-ylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-pyridin-4-ylbutane-1-sulfonic acid
PubChem CID139889717
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-pyridin-4-ylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCc1ccncc1
InChIInChI=1S/C9H13NO3S/c11-14(12,13)8-2-1-3-9-4-6-10-7-5-9/h4-7H,1-3,8H2,(H,11,12,13)
InChIKeyXVCYVJFEEOBJNC-UHFFFAOYSA-N
XLogP1.29
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
10-phenyldecane-1-sulfonic acid
CID 58984189
8-pyridin-3-yloctane-1-sulfonic acid
CID 102468636
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
hydroxy-oxo-(2-pyridin-4-ylethyl)-sulfanylidene-λ6-sulfane
CID 22944914
CID 170845022
CID 170845022
4-(2-pyridin-4-ylethyl)pyridine;4-(3-pyridin-4-ylpropyl)pyridine
CID 161134187
3-[4-(3-phenylpropyl)-2-pyridinyl]propane-1-sulfonic acid
CID 87886254
4-(2-ethylsulfonylethyl)pyridine
CID 59155282
sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
CID 173132600
6-pyridin-4-ylhexanoic acid
CID 12904562
8-thiophen-3-yloctane-1-sulfonic acid
CID 87451833

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylbutane-1-sulfonic acid?
The IUPAC name of 4-pyridin-4-ylbutane-1-sulfonic acid (CID 139889717) is 4-pyridin-4-ylbutane-1-sulfonic acid.
What is the SMILES notation for 4-pyridin-4-ylbutane-1-sulfonic acid?
The canonical SMILES for 4-pyridin-4-ylbutane-1-sulfonic acid is O=S(=O)(O)CCCCc1ccncc1.
What is the InChIKey of 4-pyridin-4-ylbutane-1-sulfonic acid?
The InChIKey is XVCYVJFEEOBJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-14(12,13)8-2-1-3-9-4-6-10-7-5-9/h4-7H,1-3,8H2,(H,11,12,13).
What are the key properties of 4-pyridin-4-ylbutane-1-sulfonic acid?
4-pyridin-4-ylbutane-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylbutane-1-sulfonic acid is sourced from PubChem (CID 139889717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).