methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate

C15H20O5S — CID 135394310

IUPACmethyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(CCOS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H20O5S/c1-11-3-5-14(6-4-11)21(17,18)20-8-7-12-9-13(10-12)15(16)19-2/h3-6,12-13H,7-10H2,1-2H3
InChIKeyAXHZMVCMKBTBRN-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate

methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate (PubChem CID 135394310) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
PubChem CID135394310
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(CCOS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C15H20O5S/c1-11-3-5-14(6-4-11)21(17,18)20-8-7-12-9-13(10-12)15(16)19-2/h3-6,12-13H,7-10H2,1-2H3
InChIKeyAXHZMVCMKBTBRN-UHFFFAOYSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.29
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

methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
CID 165405988
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
CID 134129818
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate (CID 135394310) is methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate is COC(=O)C1CC(CCOS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate?
The InChIKey is AXHZMVCMKBTBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-11-3-5-14(6-4-11)21(17,18)20-8-7-12-9-13(10-12)15(16)19-2/h3-6,12-13H,7-10H2,1-2H3.
What are the key properties of methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate?
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 135394310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).