1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one

C23H17Cl2F3O4S — CID 10075265

IUPAC1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one
SMILESO=C(COc1ccc(C(F)(F)F)cc1)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F3O4S/c24-18-7-1-15(2-8-18)22(16-3-9-19(25)10-4-16)33(30,31)14-20(29)13-32-21-11-5-17(6-12-21)23(26,27)28/h1-12,22H,13-14H2
InChIKeyNQRQPMZKHVIMBX-UHFFFAOYSA-N
MW517.35 g/mol
LogP6.16
Rot. Bonds8

About 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one

1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one (PubChem CID 10075265) has the molecular formula C23H17Cl2F3O4S and a molecular weight of 517.35 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one
PubChem CID10075265
Molecular FormulaC23H17Cl2F3O4S
Molecular Weight517.35 g/mol
Exact Mass516.02
IUPAC Name1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one
SMILESO=C(COc1ccc(C(F)(F)F)cc1)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2F3O4S/c24-18-7-1-15(2-8-18)22(16-3-9-19(25)10-4-16)33(30,31)14-20(29)13-32-21-11-5-17(6-12-21)23(26,27)28/h1-12,22H,13-14H2
InChIKeyNQRQPMZKHVIMBX-UHFFFAOYSA-N
XLogP6.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.35
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one?
The IUPAC name of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one (CID 10075265) is 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one?
The canonical SMILES for 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one is O=C(COc1ccc(C(F)(F)F)cc1)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one?
The InChIKey is NQRQPMZKHVIMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3O4S/c24-18-7-1-15(2-8-18)22(16-3-9-19(25)10-4-16)33(30,31)14-20(29)13-32-21-11-5-17(6-12-21)23(26,27)28/h1-12,22H,13-14H2.
What are the key properties of 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one?
1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one has a molecular weight of 517.35 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methylsulfonyl]-3-[4-(trifluoromethyl)phenoxy]propan-2-one is sourced from PubChem (CID 10075265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).