naphthalen-2-yl methanesulfonate

C11H10O3S — CID 575520

IUPACnaphthalen-2-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C11H10O3S/c1-15(12,13)14-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
InChIKeyMTJASVATBFDNLJ-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.18
Rot. Bonds2

About naphthalen-2-yl methanesulfonate

naphthalen-2-yl methanesulfonate (PubChem CID 575520) has the molecular formula C11H10O3S and a molecular weight of 222.27 g/mol. Its IUPAC name is naphthalen-2-yl methanesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl methanesulfonate
PubChem CID575520
Molecular FormulaC11H10O3S
Molecular Weight222.27 g/mol
Exact Mass222.04
IUPAC Namenaphthalen-2-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C11H10O3S/c1-15(12,13)14-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
InChIKeyMTJASVATBFDNLJ-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 naphthalen-2-yl methanesulfonate?
The IUPAC name of naphthalen-2-yl methanesulfonate (CID 575520) is naphthalen-2-yl methanesulfonate.
What is the SMILES notation for naphthalen-2-yl methanesulfonate?
The canonical SMILES for naphthalen-2-yl methanesulfonate is CS(=O)(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl methanesulfonate?
The InChIKey is MTJASVATBFDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-15(12,13)14-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3.
What are the key properties of naphthalen-2-yl methanesulfonate?
naphthalen-2-yl methanesulfonate has a molecular weight of 222.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl methanesulfonate is sourced from PubChem (CID 575520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).