1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone

C18H9Cl2F3OS — CID 11047673

IUPAC1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)c2ccccc2c1Sc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H9Cl2F3OS/c19-10-5-7-11(8-6-10)25-16-13-4-2-1-3-12(13)15(20)9-14(16)17(24)18(21,22)23/h1-9H
InChIKeySAFIHIRJBFILMR-UHFFFAOYSA-N
MW401.24 g/mol
LogP7.04
Rot. Bonds3

About 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone

1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 11047673) has the molecular formula C18H9Cl2F3OS and a molecular weight of 401.24 g/mol. Its IUPAC name is 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone
PubChem CID11047673
Molecular FormulaC18H9Cl2F3OS
Molecular Weight401.24 g/mol
Exact Mass399.97
IUPAC Name1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)c2ccccc2c1Sc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C18H9Cl2F3OS/c19-10-5-7-11(8-6-10)25-16-13-4-2-1-3-12(13)15(20)9-14(16)17(24)18(21,22)23/h1-9H
InChIKeySAFIHIRJBFILMR-UHFFFAOYSA-N
XLogP7.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.24
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone (CID 11047673) is 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone is O=C(c1cc(Cl)c2ccccc2c1Sc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is SAFIHIRJBFILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3OS/c19-10-5-7-11(8-6-10)25-16-13-4-2-1-3-12(13)15(20)9-14(16)17(24)18(21,22)23/h1-9H.
What are the key properties of 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone?
1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 401.24 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(4-chlorophenyl)sulfanylnaphthalen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11047673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).