methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

C13H15IO4S — CID 150761246

IUPACmethyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C)CC1(I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15IO4S/c1-9-4-6-10(7-5-9)19(16,17)13(14)8-12(13,2)11(15)18-3/h4-7H,8H2,1-3H3
InChIKeyJXWLMQPMIZHTCL-UHFFFAOYSA-N
MW394.23 g/mol
LogP2.48
Rot. Bonds3

About methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate

methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 150761246) has the molecular formula C13H15IO4S and a molecular weight of 394.23 g/mol. Its IUPAC name is methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID150761246
Molecular FormulaC13H15IO4S
Molecular Weight394.23 g/mol
Exact Mass393.97
IUPAC Namemethyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C)CC1(I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15IO4S/c1-9-4-6-10(7-5-9)19(16,17)13(14)8-12(13,2)11(15)18-3/h4-7H,8H2,1-3H3
InChIKeyJXWLMQPMIZHTCL-UHFFFAOYSA-N
XLogP2.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
methyl (1R,7S,10R)-1,7,10-trimethyl-4-(4-methylphenyl)sulfonyl-8,9-dioxa-4-azatricyclo[5.2.2.02,6]undec-2(6)-ene-10-carboxylate
CID 73438653
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
methyl (1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 158871678
ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 69286792
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 164574195
methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate
CID 11428310
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 52542659

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate (CID 150761246) is methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is COC(=O)C1(C)CC1(I)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is JXWLMQPMIZHTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4S/c1-9-4-6-10(7-5-9)19(16,17)13(14)8-12(13,2)11(15)18-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate?
methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 394.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-1-methyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 150761246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).