[(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate

C14H17F3O3S2 — CID 44541392

IUPAC[(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2SC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S2/c1-10-6-8-11(9-7-10)22(18,19)20-12-4-2-3-5-13(12)21-14(15,16)17/h6-9,12-13H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyNWGSWPWGMPWVRY-CHWSQXEVSA-N
MW354.42 g/mol
LogP4.26
Rot. Bonds4

About [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate

[(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 44541392) has the molecular formula C14H17F3O3S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate
PubChem CID44541392
Molecular FormulaC14H17F3O3S2
Molecular Weight354.42 g/mol
Exact Mass354.06
IUPAC Name[(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2SC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3S2/c1-10-6-8-11(9-7-10)22(18,19)20-12-4-2-3-5-13(12)21-14(15,16)17/h6-9,12-13H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyNWGSWPWGMPWVRY-CHWSQXEVSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate (CID 44541392) is [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2SC(F)(F)F)cc1.
What is the InChIKey of [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is NWGSWPWGMPWVRY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17F3O3S2/c1-10-6-8-11(9-7-10)22(18,19)20-12-4-2-3-5-13(12)21-14(15,16)17/h6-9,12-13H,2-5H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate?
[(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 354.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(trifluoromethylsulfanyl)cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 44541392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).