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

C14H16F2O4S — CID 107776604

IUPACmethyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C14H16F2O4S/c1-20-13(17)7-14(4-5-14)9-21(18,19)8-10-6-11(15)2-3-12(10)16/h2-3,6H,4-5,7-9H2,1H3
InChIKeyGKLMGFLHOSGOTO-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.22
Rot. Bonds6

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

methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776604) has the molecular formula C14H16F2O4S and a molecular weight of 318.34 g/mol. Its IUPAC name is methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776604
Molecular FormulaC14H16F2O4S
Molecular Weight318.34 g/mol
Exact Mass318.07
IUPAC Namemethyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C14H16F2O4S/c1-20-13(17)7-14(4-5-14)9-21(18,19)8-10-6-11(15)2-3-12(10)16/h2-3,6H,4-5,7-9H2,1H3
InChIKeyGKLMGFLHOSGOTO-UHFFFAOYSA-N
XLogP2.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 220024
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Methyl 5-[(4-fluorophenyl)methylsulfanyl]-3-methylpentanoate
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Ethyl 2-[(4-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 58057142
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate
CID 58562960
ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-3-methylbutanoate
CID 58563124
2-(4-Fluoro-3-methyl-benzenesulfonyl)-hexanoic acid methyl ester
CID 59775209
Ethyl 2-(4-fluorobenzylsulfonyl)acetate
CID 59852981
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
Methyl 5-phenyl-2-(trifluoromethylsulfonyl)pentanoate
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CID 140055061

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107776604) is methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is GKLMGFLHOSGOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4S/c1-20-13(17)7-14(4-5-14)9-21(18,19)8-10-6-11(15)2-3-12(10)16/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 318.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2,5-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).