5-tert-butylsulfonylthiophene-2-carboxylic acid

C9H12O4S2 — CID 726430

IUPAC5-tert-butylsulfonylthiophene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)7-5-4-6(14-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyICNMIDYXOGQVOC-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.02
Rot. Bonds2

About 5-tert-butylsulfonylthiophene-2-carboxylic acid

5-tert-butylsulfonylthiophene-2-carboxylic acid (PubChem CID 726430) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-tert-butylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butylsulfonylthiophene-2-carboxylic acid
PubChem CID726430
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Name5-tert-butylsulfonylthiophene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)7-5-4-6(14-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyICNMIDYXOGQVOC-UHFFFAOYSA-N
XLogP2.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 20273
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CID 2740497
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CID 2779807
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CID 12704282
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CID 2251704
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CID 678408
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CID 220257
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CID 2767041
CID 2767041

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butylsulfonylthiophene-2-carboxylic acid (CID 726430) is 5-tert-butylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butylsulfonylthiophene-2-carboxylic acid is CC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-tert-butylsulfonylthiophene-2-carboxylic acid?
The InChIKey is ICNMIDYXOGQVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)7-5-4-6(14-7)8(10)11/h4-5H,1-3H3,(H,10,11).
What are the key properties of 5-tert-butylsulfonylthiophene-2-carboxylic acid?
5-tert-butylsulfonylthiophene-2-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 726430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).