3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid

C8H9ClO4S2 — CID 2819856

IUPAC3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1csc(C(=O)O)c1Cl
InChIInChI=1S/C8H9ClO4S2/c1-4(2)15(12,13)5-3-14-7(6(5)9)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyYBTCUNQIEVRDNE-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.28
Rot. Bonds3

About 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid

3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid (PubChem CID 2819856) has the molecular formula C8H9ClO4S2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid
PubChem CID2819856
Molecular FormulaC8H9ClO4S2
Molecular Weight268.74 g/mol
Exact Mass267.96
IUPAC Name3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid
SMILESCC(C)S(=O)(=O)c1csc(C(=O)O)c1Cl
InChIInChI=1S/C8H9ClO4S2/c1-4(2)15(12,13)5-3-14-7(6(5)9)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKeyYBTCUNQIEVRDNE-UHFFFAOYSA-N
XLogP2.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid (CID 2819856) is 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid is CC(C)S(=O)(=O)c1csc(C(=O)O)c1Cl.
What is the InChIKey of 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
The InChIKey is YBTCUNQIEVRDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S2/c1-4(2)15(12,13)5-3-14-7(6(5)9)8(10)11/h3-4H,1-2H3,(H,10,11).
What are the key properties of 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid?
3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 2819856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).