methyl 3-methylsulfonyloxybenzoate

C9H10O5S — CID 10443831

IUPACmethyl 3-methylsulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C9H10O5S/c1-13-9(10)7-4-3-5-8(6-7)14-15(2,11)12/h3-6H,1-2H3
InChIKeyPZCKUKUFDUITMF-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.81
Rot. Bonds3

About methyl 3-methylsulfonyloxybenzoate

methyl 3-methylsulfonyloxybenzoate (PubChem CID 10443831) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is methyl 3-methylsulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyloxybenzoate
PubChem CID10443831
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Namemethyl 3-methylsulfonyloxybenzoate
SMILESCOC(=O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C9H10O5S/c1-13-9(10)7-4-3-5-8(6-7)14-15(2,11)12/h3-6H,1-2H3
InChIKeyPZCKUKUFDUITMF-UHFFFAOYSA-N
XLogP0.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.81
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

3-Methoxybenzoic Acid
CID 11461
Methyl 3-Hydroxybenzoate
CID 88068
Ethyl 3-hydroxybenzoate
CID 24522
Benzoic acid, 3-methoxy-4-methyl-, methyl ester
CID 591123
Ethyl 3-ethoxybenzoate
CID 221905
Methyl 3-methoxybenzoate
CID 79332
Benzoic acid, 3-methoxy-, butyl ester
CID 3259613
Methyl 3-(trifluoromethoxy)benzoate
CID 519012
Methyl 4-fluoro-3-methoxybenzoate
CID 592847
Tert-butyl 3-hydroxybenzoate
CID 13382081
3-(Heptyloxy)benzoate
CID 24860417
Butyl 3-hydroxybenzoate
CID 15066002

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyloxybenzoate?
The IUPAC name of methyl 3-methylsulfonyloxybenzoate (CID 10443831) is methyl 3-methylsulfonyloxybenzoate.
What is the SMILES notation for methyl 3-methylsulfonyloxybenzoate?
The canonical SMILES for methyl 3-methylsulfonyloxybenzoate is COC(=O)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of methyl 3-methylsulfonyloxybenzoate?
The InChIKey is PZCKUKUFDUITMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-13-9(10)7-4-3-5-8(6-7)14-15(2,11)12/h3-6H,1-2H3.
What are the key properties of methyl 3-methylsulfonyloxybenzoate?
methyl 3-methylsulfonyloxybenzoate has a molecular weight of 230.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyloxybenzoate is sourced from PubChem (CID 10443831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).