methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate

C15H20O5S — CID 107776739

IUPACmethyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C15H20O5S/c1-19-13-5-3-12(4-6-13)10-21(17,18)11-15(7-8-15)9-14(16)20-2/h3-6H,7-11H2,1-2H3
InChIKeyFXDCDKUJEFQBNA-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.95
Rot. Bonds7

About methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776739) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776739
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C15H20O5S/c1-19-13-5-3-12(4-6-13)10-21(17,18)11-15(7-8-15)9-14(16)20-2/h3-6H,7-11H2,1-2H3
InChIKeyFXDCDKUJEFQBNA-UHFFFAOYSA-N
XLogP1.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
CID 107778688
methyl 2-[1-[(3,4-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776772
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107777632
methyl 2-[1-[(2-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776744
methyl 2-[1-[2-(methylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 107778276
methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776694
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 107776566
methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-[2-(4-methoxyphenyl)ethylsulfinylmethyl]cyclopropyl]acetate
CID 107777867
(4-methoxyphenyl)methyl 2-[1-(iodomethyl)cyclopropyl]acetate
CID 159308487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107776739) is methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is FXDCDKUJEFQBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-19-13-5-3-12(4-6-13)10-21(17,18)11-15(7-8-15)9-14(16)20-2/h3-6H,7-11H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 312.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).