6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid

C10H8O4S — CID 117121949

IUPAC6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2c(c1)S(=O)(=O)C=C2C(=O)O
InChIInChI=1S/C10H8O4S/c1-6-2-3-7-8(10(11)12)5-15(13,14)9(7)4-6/h2-5H,1H3,(H,11,12)
InChIKeyUNJMTMRTYKNUBL-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.21
Rot. Bonds1

About 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid

6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid (PubChem CID 117121949) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid
PubChem CID117121949
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc2c(c1)S(=O)(=O)C=C2C(=O)O
InChIInChI=1S/C10H8O4S/c1-6-2-3-7-8(10(11)12)5-15(13,14)9(7)4-6/h2-5H,1H3,(H,11,12)
InChIKeyUNJMTMRTYKNUBL-UHFFFAOYSA-N
XLogP1.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methylsulfonyl-4-trifluoromethylbenzoic acid
CID 18466533
4-Mesylphenylacetic acid
CID 572345
3-Methanesulfonylbenzoic acid
CID 220380
2-Methanesulfonylbenzoic acid
CID 284342
2-(Ethanesulfonyl)benzoic acid
CID 4777982
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
1,1-Dioxo-1lambda6-benzothiophene-3-carboxylic acid
CID 4129541
3-Cyclohex-3-en-1-ylsulfonylbenzoic acid
CID 134131641
2-(Tert-butylsulfonyl)benzoic acid
CID 649264
Prop-2-en-1-yl 1,1-dioxo-1lambda6-benzothiophene-3-carboxylate
CID 1738242
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
3-(Methylsulfinyl)phenylacetic acid
CID 45925729

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid (CID 117121949) is 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid is Cc1ccc2c(c1)S(=O)(=O)C=C2C(=O)O.
What is the InChIKey of 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The InChIKey is UNJMTMRTYKNUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c1-6-2-3-7-8(10(11)12)5-15(13,14)9(7)4-6/h2-5H,1H3,(H,11,12).
What are the key properties of 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,1-dioxo-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 117121949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).