methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate

C13H16O3S — CID 118078733

IUPACmethyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
SMILESC=C1CC(c2cc(C)ccc2S(=O)(=O)OC)C1
InChIInChI=1S/C13H16O3S/c1-9-4-5-13(17(14,15)16-3)12(8-9)11-6-10(2)7-11/h4-5,8,11H,2,6-7H2,1,3H3
InChIKeyIRMOSESQAGGSQB-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate

methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate (PubChem CID 118078733) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
PubChem CID118078733
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
SMILESC=C1CC(c2cc(C)ccc2S(=O)(=O)OC)C1
InChIInChI=1S/C13H16O3S/c1-9-4-5-13(17(14,15)16-3)12(8-9)11-6-10(2)7-11/h4-5,8,11H,2,6-7H2,1,3H3
InChIKeyIRMOSESQAGGSQB-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate?
The IUPAC name of methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate (CID 118078733) is methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate.
What is the SMILES notation for methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate?
The canonical SMILES for methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate is C=C1CC(c2cc(C)ccc2S(=O)(=O)OC)C1.
What is the InChIKey of methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate?
The InChIKey is IRMOSESQAGGSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-4-5-13(17(14,15)16-3)12(8-9)11-6-10(2)7-11/h4-5,8,11H,2,6-7H2,1,3H3.
What are the key properties of methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate?
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate has a molecular weight of 252.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate is sourced from PubChem (CID 118078733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).