methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate

C15H17NO4S — CID 107776668

IUPACmethyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H17NO4S/c1-20-14(17)8-15(6-7-15)11-21(18,19)10-13-5-3-2-4-12(13)9-16/h2-5H,6-8,10-11H2,1H3
InChIKeyGXLWCMIVUPVESP-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.82
Rot. Bonds6

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

methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776668) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776668
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H17NO4S/c1-20-14(17)8-15(6-7-15)11-21(18,19)10-13-5-3-2-4-12(13)9-16/h2-5H,6-8,10-11H2,1H3
InChIKeyGXLWCMIVUPVESP-UHFFFAOYSA-N
XLogP1.82
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(2-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776744
methyl 2-[1-[(2,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776640
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 107776566
methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
methyl 2-[1-[(4-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776739
methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776726
methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
CID 107778688
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776694
2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107776668) is methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2ccccc2C#N)CC1.
What is the InChIKey of methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is GXLWCMIVUPVESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-20-14(17)8-15(6-7-15)11-21(18,19)10-13-5-3-2-4-12(13)9-16/h2-5H,6-8,10-11H2,1H3.
What are the key properties of methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 307.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).