4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid

C19H14O7S — CID 21434633

IUPAC4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
SMILESCc1ccccc1OS(=O)(=O)c1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C19H14O7S/c1-11-5-2-3-8-15(11)26-27(24,25)16-10-9-14(19(22)23)17-12(16)6-4-7-13(17)18(20)21/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyGFJQDLNLXNRHLJ-UHFFFAOYSA-N
MW386.38 g/mol
LogP3.31
Rot. Bonds5

About 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid

4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid (PubChem CID 21434633) has the molecular formula C19H14O7S and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
PubChem CID21434633
Molecular FormulaC19H14O7S
Molecular Weight386.38 g/mol
Exact Mass386.05
IUPAC Name4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
SMILESCc1ccccc1OS(=O)(=O)c1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C19H14O7S/c1-11-5-2-3-8-15(11)26-27(24,25)16-10-9-14(19(22)23)17-12(16)6-4-7-13(17)18(20)21/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyGFJQDLNLXNRHLJ-UHFFFAOYSA-N
XLogP3.31
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chlorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434661
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
CID 45413640
3-methyl-2-(2-methylphenyl)peroxybenzoic acid
CID 140983097
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
(2-ethylsulfonylphenyl) 2-methylbenzenesulfonate
CID 91228094
(2-methylphenyl) 2,5-diaminobenzenesulfonate
CID 148945769
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-[(2-carboxyphenyl)sulfonyloxy-(2-methylphenyl)sulfonyloxyalumanyl]oxysulfonylbenzoic acid
CID 162269753
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid (CID 21434633) is 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid is Cc1ccccc1OS(=O)(=O)c1ccc(C(=O)O)c2c(C(=O)O)cccc12.
What is the InChIKey of 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
The InChIKey is GFJQDLNLXNRHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7S/c1-11-5-2-3-8-15(11)26-27(24,25)16-10-9-14(19(22)23)17-12(16)6-4-7-13(17)18(20)21/h2-10H,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid?
4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 21434633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).