methylsulfonyl 3-hydroxynaphthalene-2-carboxylate

C12H10O5S — CID 174544463

IUPACmethylsulfonyl 3-hydroxynaphthalene-2-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C12H10O5S/c1-18(15,16)17-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3
InChIKeyGNJLIUWEHBTRIG-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.66
Rot. Bonds2

About methylsulfonyl 3-hydroxynaphthalene-2-carboxylate

methylsulfonyl 3-hydroxynaphthalene-2-carboxylate (PubChem CID 174544463) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is methylsulfonyl 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethylsulfonyl 3-hydroxynaphthalene-2-carboxylate
PubChem CID174544463
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Namemethylsulfonyl 3-hydroxynaphthalene-2-carboxylate
SMILESCS(=O)(=O)OC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C12H10O5S/c1-18(15,16)17-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3
InChIKeyGNJLIUWEHBTRIG-UHFFFAOYSA-N
XLogP1.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of methylsulfonyl 3-hydroxynaphthalene-2-carboxylate (CID 174544463) is methylsulfonyl 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for methylsulfonyl 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for methylsulfonyl 3-hydroxynaphthalene-2-carboxylate is CS(=O)(=O)OC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of methylsulfonyl 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is GNJLIUWEHBTRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-18(15,16)17-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3.
What are the key properties of methylsulfonyl 3-hydroxynaphthalene-2-carboxylate?
methylsulfonyl 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 266.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 174544463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).