methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate

C16H22O4S — CID 107776733

IUPACmethyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C16H22O4S/c1-12-6-13(2)8-14(7-12)10-21(18,19)11-16(4-5-16)9-15(17)20-3/h6-8H,4-5,9-11H2,1-3H3
InChIKeyBFTQVXJGGWZVLH-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776733) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776733
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namemethyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C16H22O4S/c1-12-6-13(2)8-14(7-12)10-21(18,19)11-16(4-5-16)9-15(17)20-3/h6-8H,4-5,9-11H2,1-3H3
InChIKeyBFTQVXJGGWZVLH-UHFFFAOYSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-((1-phenylethyl)sulfonyl)propanoate
CID 117753259
Methyl 3-(2-phenylethylsulfonyl)propanoate
CID 134895855
Ethyl 1-[(1-ethoxycarbonylcyclopropyl)sulfonyl-phenylmethyl]sulfonylcyclopropane-1-carboxylate
CID 134928341
Methyl 3-[[3-(trifluoromethyl)phenyl]methylsulfonyl]butanoate
CID 64246821
Methyl 2-[1-[(4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775917
Methyl 2-[1-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775979
Methyl 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776003
Methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776376
Methyl 2-[1-[(2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776385
Methyl 2-[1-[(5-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776593
Methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776604
Methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776609

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107776733) is methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2cc(C)cc(C)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is BFTQVXJGGWZVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12-6-13(2)8-14(7-12)10-21(18,19)11-16(4-5-16)9-15(17)20-3/h6-8H,4-5,9-11H2,1-3H3.
What are the key properties of methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 310.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).