4-tert-butylpyridine-2-sulfonic acid

C9H13NO3S — CID 10656321

IUPAC4-tert-butylpyridine-2-sulfonic acid
SMILESCC(C)(C)c1ccnc(S(=O)(=O)O)c1
InChIInChI=1S/C9H13NO3S/c1-9(2,3)7-4-5-10-8(6-7)14(11,12)13/h4-6H,1-3H3,(H,11,12,13)
InChIKeyNWTUANBILDVSNO-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.63
Rot. Bonds1

About 4-tert-butylpyridine-2-sulfonic acid

4-tert-butylpyridine-2-sulfonic acid (PubChem CID 10656321) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-tert-butylpyridine-2-sulfonic acid.

Molecular Properties

Compound Name4-tert-butylpyridine-2-sulfonic acid
PubChem CID10656321
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-tert-butylpyridine-2-sulfonic acid
SMILESCC(C)(C)c1ccnc(S(=O)(=O)O)c1
InChIInChI=1S/C9H13NO3S/c1-9(2,3)7-4-5-10-8(6-7)14(11,12)13/h4-6H,1-3H3,(H,11,12,13)
InChIKeyNWTUANBILDVSNO-UHFFFAOYSA-N
XLogP1.63
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylpyridine-2-sulfonic acid?
The IUPAC name of 4-tert-butylpyridine-2-sulfonic acid (CID 10656321) is 4-tert-butylpyridine-2-sulfonic acid.
What is the SMILES notation for 4-tert-butylpyridine-2-sulfonic acid?
The canonical SMILES for 4-tert-butylpyridine-2-sulfonic acid is CC(C)(C)c1ccnc(S(=O)(=O)O)c1.
What is the InChIKey of 4-tert-butylpyridine-2-sulfonic acid?
The InChIKey is NWTUANBILDVSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2,3)7-4-5-10-8(6-7)14(11,12)13/h4-6H,1-3H3,(H,11,12,13).
What are the key properties of 4-tert-butylpyridine-2-sulfonic acid?
4-tert-butylpyridine-2-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylpyridine-2-sulfonic acid is sourced from PubChem (CID 10656321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).