3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid

C15H10O4S2 — CID 118726044

IUPAC3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10O4S2/c16-15(17)13-14(11-8-4-5-9-12(11)20-13)21(18,19)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChIKeyVSALJHUNRARDES-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.43
Rot. Bonds3

About 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid

3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 118726044) has the molecular formula C15H10O4S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid
PubChem CID118726044
Molecular FormulaC15H10O4S2
Molecular Weight318.38 g/mol
Exact Mass318.00
IUPAC Name3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H10O4S2/c16-15(17)13-14(11-8-4-5-9-12(11)20-13)21(18,19)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChIKeyVSALJHUNRARDES-UHFFFAOYSA-N
XLogP3.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid (CID 118726044) is 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is VSALJHUNRARDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O4S2/c16-15(17)13-14(11-8-4-5-9-12(11)20-13)21(18,19)10-6-2-1-3-7-10/h1-9H,(H,16,17).
What are the key properties of 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid?
3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 118726044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).