3-tert-butylsulfonylthiophene-2-carboxylic acid

C9H12O4S2 — CID 769986

IUPAC3-tert-butylsulfonylthiophene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)6-4-5-14-7(6)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyNCTHNAUFIOOQAK-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.02
Rot. Bonds2

About 3-tert-butylsulfonylthiophene-2-carboxylic acid

3-tert-butylsulfonylthiophene-2-carboxylic acid (PubChem CID 769986) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-tert-butylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butylsulfonylthiophene-2-carboxylic acid
PubChem CID769986
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Name3-tert-butylsulfonylthiophene-2-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)6-4-5-14-7(6)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyNCTHNAUFIOOQAK-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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-tert-butylsulfonylthiophene-2-carboxylic acid (CID 769986) is 3-tert-butylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-tert-butylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-tert-butylsulfonylthiophene-2-carboxylic acid is CC(C)(C)S(=O)(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-tert-butylsulfonylthiophene-2-carboxylic acid?
The InChIKey is NCTHNAUFIOOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)6-4-5-14-7(6)8(10)11/h4-5H,1-3H3,(H,10,11).
What are the key properties of 3-tert-butylsulfonylthiophene-2-carboxylic acid?
3-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 3-tert-butylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 769986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).