(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C19H18ClF3O3S — CID 118432431

IUPAC(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESC[C@]1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClF3O3S/c1-18(9-10-26-17(12-18)13-5-7-15(20)8-6-13)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3/t17-,18+/m1/s1
InChIKeyYHTJQCPHSKDXQV-MSOLQXFVSA-N
MW418.86 g/mol
LogP5.44
Rot. Bonds3

About (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432431) has the molecular formula C19H18ClF3O3S and a molecular weight of 418.86 g/mol. Its IUPAC name is (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432431
Molecular FormulaC19H18ClF3O3S
Molecular Weight418.86 g/mol
Exact Mass418.06
IUPAC Name(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESC[C@]1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClF3O3S/c1-18(9-10-26-17(12-18)13-5-7-15(20)8-6-13)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3/t17-,18+/m1/s1
InChIKeyYHTJQCPHSKDXQV-MSOLQXFVSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432431) is (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is C[C@]1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is YHTJQCPHSKDXQV-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H18ClF3O3S/c1-18(9-10-26-17(12-18)13-5-7-15(20)8-6-13)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 418.86 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).