sodium 5-tert-butylthiophene-2-sulfonic acid

C8H12NaO3S2+ — CID 54609518

IUPACsodium 5-tert-butylthiophene-2-sulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)O)s1.[Na+]
InChIInChI=1S/C8H12O3S2.Na/c1-8(2,3)6-4-5-7(12-6)13(9,10)11;/h4-5H,1-3H3,(H,9,10,11);/q;+1
InChIKeyFDCREUZNXYBKGZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP-0.70
Rot. Bonds1

About sodium 5-tert-butylthiophene-2-sulfonic acid

sodium 5-tert-butylthiophene-2-sulfonic acid (PubChem CID 54609518) has the molecular formula C8H12NaO3S2+ and a molecular weight of 243.30 g/mol. Its IUPAC name is sodium 5-tert-butylthiophene-2-sulfonic acid.

Molecular Properties

Compound Namesodium 5-tert-butylthiophene-2-sulfonic acid
PubChem CID54609518
Molecular FormulaC8H12NaO3S2+
Molecular Weight243.30 g/mol
Exact Mass243.01
IUPAC Namesodium 5-tert-butylthiophene-2-sulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)O)s1.[Na+]
InChIInChI=1S/C8H12O3S2.Na/c1-8(2,3)6-4-5-7(12-6)13(9,10)11;/h4-5H,1-3H3,(H,9,10,11);/q;+1
InChIKeyFDCREUZNXYBKGZ-UHFFFAOYSA-N
XLogP-0.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-0.70
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 sodium 5-tert-butylthiophene-2-sulfonic acid?
The IUPAC name of sodium 5-tert-butylthiophene-2-sulfonic acid (CID 54609518) is sodium 5-tert-butylthiophene-2-sulfonic acid.
What is the SMILES notation for sodium 5-tert-butylthiophene-2-sulfonic acid?
The canonical SMILES for sodium 5-tert-butylthiophene-2-sulfonic acid is CC(C)(C)c1ccc(S(=O)(=O)O)s1.[Na+].
What is the InChIKey of sodium 5-tert-butylthiophene-2-sulfonic acid?
The InChIKey is FDCREUZNXYBKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2.Na/c1-8(2,3)6-4-5-7(12-6)13(9,10)11;/h4-5H,1-3H3,(H,9,10,11);/q;+1.
What are the key properties of sodium 5-tert-butylthiophene-2-sulfonic acid?
sodium 5-tert-butylthiophene-2-sulfonic acid has a molecular weight of 243.30 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-tert-butylthiophene-2-sulfonic acid is sourced from PubChem (CID 54609518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).