4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane

C18H15BrClF3O3S — CID 118432440

IUPAC4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H15BrClF3O3S/c19-15-6-3-12(18(21,22)23)9-17(15)27(24,25)14-7-8-26-16(10-14)11-1-4-13(20)5-2-11/h1-6,9,14,16H,7-8,10H2
InChIKeyQYXDBFAZBVZWHB-UHFFFAOYSA-N
MW483.73 g/mol
LogP5.82
Rot. Bonds3

About 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane

4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane (PubChem CID 118432440) has the molecular formula C18H15BrClF3O3S and a molecular weight of 483.73 g/mol. Its IUPAC name is 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane.

Molecular Properties

Compound Name4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane
PubChem CID118432440
Molecular FormulaC18H15BrClF3O3S
Molecular Weight483.73 g/mol
Exact Mass481.96
IUPAC Name4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H15BrClF3O3S/c19-15-6-3-12(18(21,22)23)9-17(15)27(24,25)14-7-8-26-16(10-14)11-1-4-13(20)5-2-11/h1-6,9,14,16H,7-8,10H2
InChIKeyQYXDBFAZBVZWHB-UHFFFAOYSA-N
XLogP5.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]sulfanyl-2-(4-chlorophenyl)oxane
CID 162054790
5-bromo-3-fluoro-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434388
2-(4-chlorophenyl)-4-methyl-3-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456643
3-bromo-1-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
CID 118434223
2-[4-(trifluoromethyl)phenyl]oxolane
CID 72665644
2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807
1-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 90313403
1-bromo-2-(4-chlorophenyl)-4-(trifluoromethyl)benzene
CID 170795050
2-(4-chlorophenyl)-4-(3-methylphenyl)sulfonyloxolane
CID 118443618
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866
5-chloro-2-[4-[3-(trifluoromethyl)phenyl]sulfinyloxan-2-yl]pyridine
CID 138712102
2-(4-chlorophenyl)oxolane;formaldehyde
CID 169170436

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane?
The IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane (CID 118432440) is 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane.
What is the SMILES notation for 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane?
The canonical SMILES for 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane is O=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane?
The InChIKey is QYXDBFAZBVZWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3O3S/c19-15-6-3-12(18(21,22)23)9-17(15)27(24,25)14-7-8-26-16(10-14)11-1-4-13(20)5-2-11/h1-6,9,14,16H,7-8,10H2.
What are the key properties of 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane?
4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane has a molecular weight of 483.73 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2-(4-chlorophenyl)oxane is sourced from PubChem (CID 118432440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).