6-methylsulfonylnaphthalene-1,4-dicarboxylic acid

C13H10O6S — CID 57081801

IUPAC6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)O)ccc(C(=O)O)c2c1
InChIInChI=1S/C13H10O6S/c1-20(18,19)7-2-3-8-9(12(14)15)4-5-10(13(16)17)11(8)6-7/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyGVFWUVBUOBKGLW-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.64
Rot. Bonds3

About 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid

6-methylsulfonylnaphthalene-1,4-dicarboxylic acid (PubChem CID 57081801) has the molecular formula C13H10O6S and a molecular weight of 294.28 g/mol. Its IUPAC name is 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
PubChem CID57081801
Molecular FormulaC13H10O6S
Molecular Weight294.28 g/mol
Exact Mass294.02
IUPAC Name6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
SMILESCS(=O)(=O)c1ccc2c(C(=O)O)ccc(C(=O)O)c2c1
InChIInChI=1S/C13H10O6S/c1-20(18,19)7-2-3-8-9(12(14)15)4-5-10(13(16)17)11(8)6-7/h2-6H,1H3,(H,14,15)(H,16,17)
InChIKeyGVFWUVBUOBKGLW-UHFFFAOYSA-N
XLogP1.64
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
CID 22497218
bis(2-methyl-4-methylsulfonylphenyl)methanone
CID 141299848
1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone
CID 83919780
6-methylsulfonyl-1H-indazole-3-carboxylic acid
CID 170653132
3-methylsulfonylbenzo[a]phenazine-11-carboxylic acid
CID 11035560
2-bromo-1-(2-fluoro-4-methylsulfonylphenyl)ethanone
CID 11173933
2-amino-4-methylsulfonylbenzoate
CID 6930952
2-hydroxy-4-methylsulfonylbenzamide
CID 90873956
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
4-methylsulfonyl-2-nitrobenzamide
CID 66667626

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid?
The IUPAC name of 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid (CID 57081801) is 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid.
What is the SMILES notation for 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid?
The canonical SMILES for 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid is CS(=O)(=O)c1ccc2c(C(=O)O)ccc(C(=O)O)c2c1.
What is the InChIKey of 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid?
The InChIKey is GVFWUVBUOBKGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6S/c1-20(18,19)7-2-3-8-9(12(14)15)4-5-10(13(16)17)11(8)6-7/h2-6H,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid?
6-methylsulfonylnaphthalene-1,4-dicarboxylic acid has a molecular weight of 294.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonylnaphthalene-1,4-dicarboxylic acid is sourced from PubChem (CID 57081801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).