2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane

C18H16ClF3O4S — CID 118432520

IUPAC2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(OC(F)(F)F)c1)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClF3O4S/c19-13-6-4-12(5-7-13)17-11-16(8-9-25-17)27(23,24)15-3-1-2-14(10-15)26-18(20,21)22/h1-7,10,16-17H,8-9,11H2
InChIKeyYCHWSYVKRRMDCF-UHFFFAOYSA-N
MW420.84 g/mol
LogP4.93
Rot. Bonds4

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

2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane (PubChem CID 118432520) has the molecular formula C18H16ClF3O4S and a molecular weight of 420.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
PubChem CID118432520
Molecular FormulaC18H16ClF3O4S
Molecular Weight420.84 g/mol
Exact Mass420.04
IUPAC Name2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(OC(F)(F)F)c1)C1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H16ClF3O4S/c19-13-6-4-12(5-7-13)17-11-16(8-9-25-17)27(23,24)15-3-1-2-14(10-15)26-18(20,21)22/h1-7,10,16-17H,8-9,11H2
InChIKeyYCHWSYVKRRMDCF-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane (CID 118432520) is 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane is O=S(=O)(c1cccc(OC(F)(F)F)c1)C1CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
The InChIKey is YCHWSYVKRRMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O4S/c19-13-6-4-12(5-7-13)17-11-16(8-9-25-17)27(23,24)15-3-1-2-14(10-15)26-18(20,21)22/h1-7,10,16-17H,8-9,11H2.
What are the key properties of 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane?
2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane has a molecular weight of 420.84 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane is sourced from PubChem (CID 118432520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).