methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate

C13H16O4S — CID 66868655

IUPACmethyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H16O4S/c1-9-3-5-11(6-4-9)18(15,16)12-7-10(8-12)13(14)17-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyKKVZALLWDCYMJQ-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.72
Rot. Bonds3

About methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate

methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate (PubChem CID 66868655) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
PubChem CID66868655
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H16O4S/c1-9-3-5-11(6-4-9)18(15,16)12-7-10(8-12)13(14)17-2/h3-6,10,12H,7-8H2,1-2H3
InChIKeyKKVZALLWDCYMJQ-UHFFFAOYSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227
ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 90890172
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 175653410
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
N-methyl-3-(4-methylphenyl)sulfonylcyclohexan-1-amine
CID 64716296
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate (CID 66868655) is methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate is COC(=O)C1CC(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate?
The InChIKey is KKVZALLWDCYMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-3-5-11(6-4-9)18(15,16)12-7-10(8-12)13(14)17-2/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate?
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate is sourced from PubChem (CID 66868655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).