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

C17H24O4S — CID 83927024

IUPACmethyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1CC(C)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C17H24O4S/c1-11(2)22(19,20)15-7-5-6-13(9-15)12(3)8-14-10-16(14)17(18)21-4/h5-7,9,11-12,14,16H,8,10H2,1-4H3
InChIKeyVUNYVKQWGLLTFF-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.17
Rot. Bonds6

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

methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate (PubChem CID 83927024) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
PubChem CID83927024
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Namemethyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1CC(C)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C17H24O4S/c1-11(2)22(19,20)15-7-5-6-13(9-15)12(3)8-14-10-16(14)17(18)21-4/h5-7,9,11-12,14,16H,8,10H2,1-4H3
InChIKeyVUNYVKQWGLLTFF-UHFFFAOYSA-N
XLogP3.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(3-methylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
CID 83926526
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopropane-1-carboxylate
CID 83922196
methyl 2-[2-(4-fluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83931003
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
methyl 2-[2-(2,3-difluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83925556
methyl 2-[2-(2,3,6-trichlorophenyl)propyl]cyclopropane-1-carboxylate
CID 83925208
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
3-(methylamino)-3-(3-propan-2-ylsulfonylphenyl)propan-1-ol
CID 83926943
N-[2,3-dihydroxy-3-(3-propan-2-ylsulfonylphenyl)propyl]acetamide
CID 170830912
methyl 2-[2-(2,6-dichlorophenyl)butyl]cyclopropane-1-carboxylate
CID 83924997
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate (CID 83927024) is methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate is COC(=O)C1CC1CC(C)c1cccc(S(=O)(=O)C(C)C)c1.
What is the InChIKey of methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
The InChIKey is VUNYVKQWGLLTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11(2)22(19,20)15-7-5-6-13(9-15)12(3)8-14-10-16(14)17(18)21-4/h5-7,9,11-12,14,16H,8,10H2,1-4H3.
What are the key properties of methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate?
methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate has a molecular weight of 324.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 83927024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).