2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid

C10H8O4S — CID 117204321

IUPAC2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid
SMILESCC1=Cc2c(C(=O)O)cccc2S1(=O)=O
InChIInChI=1S/C10H8O4S/c1-6-5-8-7(10(11)12)3-2-4-9(8)15(6,13)14/h2-5H,1H3,(H,11,12)
InChIKeyWWWPSPWKLYCTLO-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.53
Rot. Bonds1

About 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid

2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid (PubChem CID 117204321) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid
PubChem CID117204321
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid
SMILESCC1=Cc2c(C(=O)O)cccc2S1(=O)=O
InChIInChI=1S/C10H8O4S/c1-6-5-8-7(10(11)12)3-2-4-9(8)15(6,13)14/h2-5H,1H3,(H,11,12)
InChIKeyWWWPSPWKLYCTLO-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172694
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
CID 115071920
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
phthalic acid;toluene
CID 174855044
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylic acid
CID 115096554
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid (CID 117204321) is 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid is CC1=Cc2c(C(=O)O)cccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
The InChIKey is WWWPSPWKLYCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c1-6-5-8-7(10(11)12)3-2-4-9(8)15(6,13)14/h2-5H,1H3,(H,11,12).
What are the key properties of 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid?
2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117204321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).