4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid

C13H13FO4S2 — CID 60874570

IUPAC4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H13FO4S2/c1-7(2)20(17,18)6-8-11-9(14)4-3-5-10(11)19-12(8)13(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyXXCASOZTDMTUCC-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.06
Rot. Bonds4

About 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid

4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 60874570) has the molecular formula C13H13FO4S2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID60874570
Molecular FormulaC13H13FO4S2
Molecular Weight316.38 g/mol
Exact Mass316.02
IUPAC Name4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C13H13FO4S2/c1-7(2)20(17,18)6-8-11-9(14)4-3-5-10(11)19-12(8)13(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyXXCASOZTDMTUCC-UHFFFAOYSA-N
XLogP3.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
8-fluoro-4H-thieno(3,2-c)thiochromene-2-carboxylic acid
CID 4995911
Benzo(b)thiophene-3-carboxylic acid
CID 601280
5-Methyl-1-benzothiophene-2-carboxylic acid
CID 605987
3-Methyl-1-benzothiophene-2-carboxylic acid
CID 821868
4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 43120174
4H-thieno[3,2-c]thiochromene-2-carboxylic acid 5,5-dioxide
CID 44121475
6,8-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 71059291
6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 71059607
6-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 71076627
6-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 127025513
6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 127025514

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid (CID 60874570) is 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid is CC(C)S(=O)(=O)Cc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is XXCASOZTDMTUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4S2/c1-7(2)20(17,18)6-8-11-9(14)4-3-5-10(11)19-12(8)13(15)16/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 60874570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).