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

C15H19FO4S — CID 107776609

IUPACmethyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(F)cc2C)CC1
InChIInChI=1S/C15H19FO4S/c1-11-7-13(16)4-3-12(11)9-21(18,19)10-15(5-6-15)8-14(17)20-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyKMPRUVVDLAQOSG-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.39
Rot. Bonds6

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

methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776609) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776609
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(F)cc2C)CC1
InChIInChI=1S/C15H19FO4S/c1-11-7-13(16)4-3-12(11)9-21(18,19)10-15(5-6-15)8-14(17)20-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyKMPRUVVDLAQOSG-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
CID 135065837
Methyl 3-((1-phenylethyl)sulfonyl)propanoate
CID 117753259
Ethyl 2-[(4-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 58057142
Methyl 3-[2-(trifluoromethyl)phenyl]-2-(3,3,3-trifluoropropylsulfonyl)propanoate
CID 59438869
Methyl 3-[3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropanoate
CID 143750299
Ethyl 2-[1-[1-(3-fluoro-2-methylphenyl)ethylsulfanyl]propan-2-yl]cyclopropane-1-carboxylate
CID 155248712
Methyl 1-[2-(2-fluorophenyl)sulfonylethyl]cyclopropane-1-carboxylate
CID 157476591
Ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpropanoate
CID 177220560
Methyl 3-(2-phenylethylsulfonyl)propanoate
CID 134895855
Methyl 3-[(3-fluorophenyl)methylsulfonyl]butanoate
CID 64246040
Methyl 3-[(2-fluorophenyl)methylsulfinyl]butanoate
CID 64246448
Methyl 3-[(2-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 64246639

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107776609) is methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2ccc(F)cc2C)CC1.
What is the InChIKey of methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is KMPRUVVDLAQOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-11-7-13(16)4-3-12(11)9-21(18,19)10-15(5-6-15)8-14(17)20-2/h3-4,7H,5-6,8-10H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 314.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-fluoro-2-methylphenyl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).