1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one

C11H7ClF6OS2 — CID 166641207

IUPAC1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7ClF6OS2/c12-5-7(19)1-6-2-8(20-10(13,14)15)4-9(3-6)21-11(16,17)18/h2-4H,1,5H2
InChIKeyXKDKJZJNSOQRRK-UHFFFAOYSA-N
MW368.75 g/mol
LogP5.26
Rot. Bonds5

About 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one

1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one (PubChem CID 166641207) has the molecular formula C11H7ClF6OS2 and a molecular weight of 368.75 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
PubChem CID166641207
Molecular FormulaC11H7ClF6OS2
Molecular Weight368.75 g/mol
Exact Mass367.95
IUPAC Name1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7ClF6OS2/c12-5-7(19)1-6-2-8(20-10(13,14)15)4-9(3-6)21-11(16,17)18/h2-4H,1,5H2
InChIKeyXKDKJZJNSOQRRK-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.75
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836594
1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616485
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 166641421
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615823
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one (CID 166641207) is 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one is O=C(CCl)Cc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The InChIKey is XKDKJZJNSOQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6OS2/c12-5-7(19)1-6-2-8(20-10(13,14)15)4-9(3-6)21-11(16,17)18/h2-4H,1,5H2.
What are the key properties of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one has a molecular weight of 368.75 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 166641207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).