[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate

C16H20F4O5S2 — CID 86671332

IUPAC[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4O5S2/c1-14(11-25-26(2,21)22)6-8-15(17,9-7-14)27(23,24)13-5-3-4-12(10-13)16(18,19)20/h3-5,10H,6-9,11H2,1-2H3
InChIKeyFCCRKDJILQPMIP-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.70
Rot. Bonds5

About [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate

[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate (PubChem CID 86671332) has the molecular formula C16H20F4O5S2 and a molecular weight of 432.46 g/mol. Its IUPAC name is [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
PubChem CID86671332
Molecular FormulaC16H20F4O5S2
Molecular Weight432.46 g/mol
Exact Mass432.07
IUPAC Name[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F4O5S2/c1-14(11-25-26(2,21)22)6-8-15(17,9-7-14)27(23,24)13-5-3-4-12(10-13)16(18,19)20/h3-5,10H,6-9,11H2,1-2H3
InChIKeyFCCRKDJILQPMIP-UHFFFAOYSA-N
XLogP3.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-amine
CID 67054701
2-chloro-N-[[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-6-methoxypyridine-4-carboxamide
CID 88932902
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
methyl [4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonate
CID 87251554
6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate
CID 23452805
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
CID 126744620
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
CID 91411558
methanidyl-[3-(trifluoromethyl)phenyl]sulfonylazanium
CID 59280550
N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 38114118
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate (CID 86671332) is [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate is CC1(COS(C)(=O)=O)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
The InChIKey is FCCRKDJILQPMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O5S2/c1-14(11-25-26(2,21)22)6-8-15(17,9-7-14)27(23,24)13-5-3-4-12(10-13)16(18,19)20/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
[4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate has a molecular weight of 432.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 86671332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).