methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate

C15H20O7S — CID 101021627

IUPACmethyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate
SMILESCOC(=O)c1ccc(OC2CCCCO2)c(C)c1OS(C)(=O)=O
InChIInChI=1S/C15H20O7S/c1-10-12(21-13-6-4-5-9-20-13)8-7-11(15(16)19-2)14(10)22-23(3,17)18/h7-8,13H,4-6,9H2,1-3H3
InChIKeyINGFIUDHTOBHKL-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.03
Rot. Bonds5

About methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate

methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate (PubChem CID 101021627) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate
PubChem CID101021627
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Namemethyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate
SMILESCOC(=O)c1ccc(OC2CCCCO2)c(C)c1OS(C)(=O)=O
InChIInChI=1S/C15H20O7S/c1-10-12(21-13-6-4-5-9-20-13)8-7-11(15(16)19-2)14(10)22-23(3,17)18/h7-8,13H,4-6,9H2,1-3H3
InChIKeyINGFIUDHTOBHKL-UHFFFAOYSA-N
XLogP2.03
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714
methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate
CID 57467622
methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate
CID 90411718
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
1-[3-methyl-4-(oxan-2-yloxy)phenyl]ethanone
CID 58975274
2-(6-bromo-1-methylnaphthalen-2-yl)oxyoxane
CID 15701095
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate
CID 58884248
(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane
CID 125486250
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate?
The IUPAC name of methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate (CID 101021627) is methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate.
What is the SMILES notation for methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate?
The canonical SMILES for methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate is COC(=O)c1ccc(OC2CCCCO2)c(C)c1OS(C)(=O)=O.
What is the InChIKey of methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate?
The InChIKey is INGFIUDHTOBHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S/c1-10-12(21-13-6-4-5-9-20-13)8-7-11(15(16)19-2)14(10)22-23(3,17)18/h7-8,13H,4-6,9H2,1-3H3.
What are the key properties of methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate?
methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate has a molecular weight of 344.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate is sourced from PubChem (CID 101021627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).