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

C19H18ClF3O3S — CID 118456643

IUPAC2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1CCOC(c2ccc(Cl)cc2)C1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3O3S/c1-12-9-10-26-17(13-5-7-15(20)8-6-13)18(12)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11-12,17-18H,9-10H2,1H3
InChIKeyUQPUXVYEHQQGTP-UHFFFAOYSA-N
MW418.86 g/mol
LogP5.30
Rot. Bonds3

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

2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118456643) has the molecular formula C19H18ClF3O3S and a molecular weight of 418.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118456643
Molecular FormulaC19H18ClF3O3S
Molecular Weight418.86 g/mol
Exact Mass418.06
IUPAC Name2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1CCOC(c2ccc(Cl)cc2)C1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3O3S/c1-12-9-10-26-17(13-5-7-15(20)8-6-13)18(12)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11-12,17-18H,9-10H2,1H3
InChIKeyUQPUXVYEHQQGTP-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807
2,6-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3253254
4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane
CID 118432440
2-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64644682
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
2-(4-chlorophenyl)-N-(4-methylsulfonylphenyl)oxolan-3-amine
CID 133452436
5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434388
3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434223
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3781688
(2R,3S)-3-chloro-2-[4-(trifluoromethyl)phenyl]oxolane
CID 102201360
4-chloro-2-methylsulfonyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]benzamide
CID 51041139

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118456643) is 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1CCOC(c2ccc(Cl)cc2)C1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is UQPUXVYEHQQGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O3S/c1-12-9-10-26-17(13-5-7-15(20)8-6-13)18(12)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11-12,17-18H,9-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 418.86 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118456643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).