methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate

C15H20O4S — CID 83926526

IUPACmethyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1CC(C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H20O4S/c1-10(7-12-9-14(12)15(16)19-2)11-5-4-6-13(8-11)20(3,17)18/h4-6,8,10,12,14H,7,9H2,1-3H3
InChIKeyLOWSCRRYFKAMQD-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.39
Rot. Bonds5

About methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate

methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate (PubChem CID 83926526) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
PubChem CID83926526
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1CC(C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H20O4S/c1-10(7-12-9-14(12)15(16)19-2)11-5-4-6-13(8-11)20(3,17)18/h4-6,8,10,12,14H,7,9H2,1-3H3
InChIKeyLOWSCRRYFKAMQD-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
CID 83927024
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopropane-1-carboxylate
CID 83922196
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate
CID 83925208
1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
methyl 2-[2-(4-ethoxy-2-methylphenyl)propyl]cyclopropane-1-carboxylate
CID 83936699
methyl 2-[2-(4-methoxy-2,5-dimethylphenyl)propyl]cyclopropane-1-carboxylate
CID 83927871
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
(3,5-dimethylcyclohexyl)-(3-methylsulfonylphenyl)methanamine
CID 104988816
methyl 2-[2-(2,6-dichlorophenyl)butyl]cyclopropane-1-carboxylate
CID 83924997
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate (CID 83926526) is methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate is COC(=O)C1CC1CC(C)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
The InChIKey is LOWSCRRYFKAMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10(7-12-9-14(12)15(16)19-2)11-5-4-6-13(8-11)20(3,17)18/h4-6,8,10,12,14H,7,9H2,1-3H3.
What are the key properties of methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 83926526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).