methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate

C16H20F4O5S2 — CID 87251554

IUPACmethyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
SMILESCOS(=O)(=O)CC1CCC(CF)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4O5S2/c1-25-26(21,22)10-12-5-7-15(11-17,8-6-12)27(23,24)14-4-2-3-13(9-14)16(18,19)20/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyUJCJQFXCXSDDIT-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.35
Rot. Bonds6

About methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate

methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate (PubChem CID 87251554) has the molecular formula C16H20F4O5S2 and a molecular weight of 432.46 g/mol. Its IUPAC name is methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
PubChem CID87251554
Molecular FormulaC16H20F4O5S2
Molecular Weight432.46 g/mol
Exact Mass432.07
IUPAC Namemethyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
SMILESCOS(=O)(=O)CC1CCC(CF)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4O5S2/c1-25-26(21,22)10-12-5-7-15(11-17,8-6-12)27(23,24)14-4-2-3-13(9-14)16(18,19)20/h2-4,9,12H,5-8,10-11H2,1H3
InChIKeyUJCJQFXCXSDDIT-UHFFFAOYSA-N
XLogP3.35
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate 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

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
CID 118434249
tert-butyl-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
CID 67054746
[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
CID 86671332
1,8-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4844120
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
tert-butyl N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamate
CID 67054720
5-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 118434380
5-cyclopropyl-2-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
CID 146462018
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxan-4-yl]methanesulfinic acid
CID 174833897
5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
CID 118434450
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350

Frequently Asked Questions

What is the IUPAC name of methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate?
The IUPAC name of methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate (CID 87251554) is methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate.
What is the SMILES notation for methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate?
The canonical SMILES for methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate is COS(=O)(=O)CC1CCC(CF)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate?
The InChIKey is UJCJQFXCXSDDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O5S2/c1-25-26(21,22)10-12-5-7-15(11-17,8-6-12)27(23,24)14-4-2-3-13(9-14)16(18,19)20/h2-4,9,12H,5-8,10-11H2,1H3.
What are the key properties of methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate?
methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate has a molecular weight of 432.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate is sourced from PubChem (CID 87251554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).