methyl 7-methylsulfonyloxynaphthalene-2-carboxylate

C13H12O5S — CID 59983219

IUPACmethyl 7-methylsulfonyloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(OS(C)(=O)=O)cc2c1
InChIInChI=1S/C13H12O5S/c1-17-13(14)10-4-3-9-5-6-12(8-11(9)7-10)18-19(2,15)16/h3-8H,1-2H3
InChIKeyFHRUGWOITDBEJH-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.96
Rot. Bonds3

About methyl 7-methylsulfonyloxynaphthalene-2-carboxylate

methyl 7-methylsulfonyloxynaphthalene-2-carboxylate (PubChem CID 59983219) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 7-methylsulfonyloxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methylsulfonyloxynaphthalene-2-carboxylate
PubChem CID59983219
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Namemethyl 7-methylsulfonyloxynaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(OS(C)(=O)=O)cc2c1
InChIInChI=1S/C13H12O5S/c1-17-13(14)10-4-3-9-5-6-12(8-11(9)7-10)18-19(2,15)16/h3-8H,1-2H3
InChIKeyFHRUGWOITDBEJH-UHFFFAOYSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(dimethylsulfamoyloxy)naphthalene-2-carboxylate
CID 102591550
ethane;methyl naphthalene-2-carboxylate
CID 143895262
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
potassium 6-methoxycarbonylnaphthalene-2-carboxylate
CID 146050692
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
CID 144908401
methyl isoquinoline-6-carboxylate;sulfuric acid
CID 75485670
2-(7-methoxycarbonylnaphthalen-2-yl)acetic acid
CID 143785818
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700

Frequently Asked Questions

What is the IUPAC name of methyl 7-methylsulfonyloxynaphthalene-2-carboxylate?
The IUPAC name of methyl 7-methylsulfonyloxynaphthalene-2-carboxylate (CID 59983219) is methyl 7-methylsulfonyloxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-methylsulfonyloxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-methylsulfonyloxynaphthalene-2-carboxylate is COC(=O)c1ccc2ccc(OS(C)(=O)=O)cc2c1.
What is the InChIKey of methyl 7-methylsulfonyloxynaphthalene-2-carboxylate?
The InChIKey is FHRUGWOITDBEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-17-13(14)10-4-3-9-5-6-12(8-11(9)7-10)18-19(2,15)16/h3-8H,1-2H3.
What are the key properties of methyl 7-methylsulfonyloxynaphthalene-2-carboxylate?
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methylsulfonyloxynaphthalene-2-carboxylate is sourced from PubChem (CID 59983219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).