2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate

C14H12O7S — CID 118207186

IUPAC2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc2cc(C)ccc2c1C(=O)OS(=O)(=O)O
InChIInChI=1S/C14H12O7S/c1-8-3-5-10-9(7-8)4-6-11(13(15)20-2)12(10)14(16)21-22(17,18)19/h3-7H,1-2H3,(H,17,18,19)
InChIKeyFIJDMHATBVSQCJ-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.89
Rot. Bonds3

About 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate

2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate (PubChem CID 118207186) has the molecular formula C14H12O7S and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate
PubChem CID118207186
Molecular FormulaC14H12O7S
Molecular Weight324.31 g/mol
Exact Mass324.03
IUPAC Name2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc2cc(C)ccc2c1C(=O)OS(=O)(=O)O
InChIInChI=1S/C14H12O7S/c1-8-3-5-10-9(7-8)4-6-11(13(15)20-2)12(10)14(16)21-22(17,18)19/h3-7H,1-2H3,(H,17,18,19)
InChIKeyFIJDMHATBVSQCJ-UHFFFAOYSA-N
XLogP1.89
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
sodium 1-sulfooxycarbonylnaphthalene-2-carboxylate
CID 174988448
disulfo 2,4-dimethylbenzene-1,3-dicarboxylate
CID 87150669
methyl 7-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 121442605
ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
CID 90729412
methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate
CID 58399038
potassium 2,6-bis(methoxycarbonyl)naphthalene-1-sulfonate
CID 23709227
methyl 2-amino-7-methylquinoline-4-carboxylate
CID 84622204
methyl 1-[(4-methylphenyl)sulfonylamino]naphthalene-2-carboxylate
CID 169372846
methyl 2-bromo-5-methylbenzoate
CID 15110996
1-amino-6-methylnaphthalene-2-carboxylic acid
CID 115022209

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate (CID 118207186) is 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate is COC(=O)c1ccc2cc(C)ccc2c1C(=O)OS(=O)(=O)O.
What is the InChIKey of 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate?
The InChIKey is FIJDMHATBVSQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7S/c1-8-3-5-10-9(7-8)4-6-11(13(15)20-2)12(10)14(16)21-22(17,18)19/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate?
2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate has a molecular weight of 324.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-sulfo 6-methylnaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 118207186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).