3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one

C27H25Cl2F3O5S — CID 18319068

IUPAC3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESO=C(COc1ccc(CCCS(=O)(=O)CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H25Cl2F3O5S/c28-22-9-5-20(6-10-22)26(21-7-11-23(29)12-8-21)36-15-17-38(34,35)16-1-2-19-3-13-24(14-4-19)37-18-25(33)27(30,31)32/h3-14,26H,1-2,15-18H2
InChIKeyDAQJRMASACOVDX-UHFFFAOYSA-N
MW589.46 g/mol
LogP6.66
Rot. Bonds13

About 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one

3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one (PubChem CID 18319068) has the molecular formula C27H25Cl2F3O5S and a molecular weight of 589.46 g/mol. Its IUPAC name is 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
PubChem CID18319068
Molecular FormulaC27H25Cl2F3O5S
Molecular Weight589.46 g/mol
Exact Mass588.08
IUPAC Name3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESO=C(COc1ccc(CCCS(=O)(=O)CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H25Cl2F3O5S/c28-22-9-5-20(6-10-22)26(21-7-11-23(29)12-8-21)36-15-17-38(34,35)16-1-2-19-3-13-24(14-4-19)37-18-25(33)27(30,31)32/h3-14,26H,1-2,15-18H2
InChIKeyDAQJRMASACOVDX-UHFFFAOYSA-N
XLogP6.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.46
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one (CID 18319068) is 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one is O=C(COc1ccc(CCCS(=O)(=O)CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The InChIKey is DAQJRMASACOVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3O5S/c28-22-9-5-20(6-10-22)26(21-7-11-23(29)12-8-21)36-15-17-38(34,35)16-1-2-19-3-13-24(14-4-19)37-18-25(33)27(30,31)32/h3-14,26H,1-2,15-18H2.
What are the key properties of 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one has a molecular weight of 589.46 g/mol, XLogP of 6.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[bis(4-chlorophenyl)methoxy]ethylsulfonyl]propyl]phenoxy]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 18319068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).