[2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate

C16H20O3S — CID 165387218

IUPAC[2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate
SMILESCC1(C)C(=C=Cc2ccccc2)CC1COS(C)(=O)=O
InChIInChI=1S/C16H20O3S/c1-16(2)14(10-9-13-7-5-4-6-8-13)11-15(16)12-19-20(3,17)18/h4-9,15H,11-12H2,1-3H3
InChIKeyXBVBZXYAKGVORA-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.25
Rot. Bonds4

About [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate

[2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate (PubChem CID 165387218) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate
PubChem CID165387218
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name[2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate
SMILESCC1(C)C(=C=Cc2ccccc2)CC1COS(C)(=O)=O
InChIInChI=1S/C16H20O3S/c1-16(2)14(10-9-13-7-5-4-6-8-13)11-15(16)12-19-20(3,17)18/h4-9,15H,11-12H2,1-3H3
InChIKeyXBVBZXYAKGVORA-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.25
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 [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate?
The IUPAC name of [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate (CID 165387218) is [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate.
What is the SMILES notation for [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate?
The canonical SMILES for [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate is CC1(C)C(=C=Cc2ccccc2)CC1COS(C)(=O)=O.
What is the InChIKey of [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate?
The InChIKey is XBVBZXYAKGVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-16(2)14(10-9-13-7-5-4-6-8-13)11-15(16)12-19-20(3,17)18/h4-9,15H,11-12H2,1-3H3.
What are the key properties of [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate?
[2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-phenylethenylidene)cyclobutyl]methyl methanesulfonate is sourced from PubChem (CID 165387218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).