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

C16H21F3O5S2 — CID 86671330

IUPAC[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3O5S2/c1-15(11-24-25(2,20)21)8-6-13(7-9-15)26(22,23)14-5-3-4-12(10-14)16(17,18)19/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeySUVKUAHDIYKUEK-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.40
Rot. Bonds5

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

[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate (PubChem CID 86671330) has the molecular formula C16H21F3O5S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
PubChem CID86671330
Molecular FormulaC16H21F3O5S2
Molecular Weight414.47 g/mol
Exact Mass414.08
IUPAC Name[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3O5S2/c1-15(11-24-25(2,20)21)8-6-13(7-9-15)26(22,23)14-5-3-4-12(10-14)16(17,18)19/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeySUVKUAHDIYKUEK-UHFFFAOYSA-N
XLogP3.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
The IUPAC name of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate (CID 86671330) is [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
The canonical SMILES for [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate is CC1(COS(C)(=O)=O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
The InChIKey is SUVKUAHDIYKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S2/c1-15(11-24-25(2,20)21)8-6-13(7-9-15)26(22,23)14-5-3-4-12(10-14)16(17,18)19/h3-5,10,13H,6-9,11H2,1-2H3.
What are the key properties of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate?
[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate has a molecular weight of 414.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 86671330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).