methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate

C12H12F2O4S — CID 122208591

IUPACmethyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1C(F)F
InChIInChI=1S/C12H12F2O4S/c1-18-11(15)12(7-9(12)10(13)14)19(16,17)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKeyMKXCSKHDKNDDFX-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.66
Rot. Bonds4

About methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate

methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate (PubChem CID 122208591) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
PubChem CID122208591
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Namemethyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CC1C(F)F
InChIInChI=1S/C12H12F2O4S/c1-18-11(15)12(7-9(12)10(13)14)19(16,17)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKeyMKXCSKHDKNDDFX-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
CID 67602322
cis-ethyl (1R,2S)-1-(benzenesulfonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 54577692
methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate
CID 53381246
methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134924374
dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate
CID 10818184
methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
CID 71404997
ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate
CID 134872793
(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
CID 14320205

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate (CID 122208591) is methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)CC1C(F)F.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is MKXCSKHDKNDDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c1-18-11(15)12(7-9(12)10(13)14)19(16,17)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate?
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 290.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 122208591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).