1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene

C15H5Br2Cl2F7OS — CID 173059816

IUPAC1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(Br)c1-c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5Br2Cl2F7OS/c16-7-4-8(17)12(6-1-2-9(18)10(19)3-6)11(5-7)28(27)15(25,26)13(20,21)14(22,23)24/h1-5H
InChIKeyLFTWYSAYPBRPMY-UHFFFAOYSA-N
MW596.97 g/mol
LogP8.08
Rot. Bonds4

About 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene

1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene (PubChem CID 173059816) has the molecular formula C15H5Br2Cl2F7OS and a molecular weight of 596.97 g/mol. Its IUPAC name is 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
PubChem CID173059816
Molecular FormulaC15H5Br2Cl2F7OS
Molecular Weight596.97 g/mol
Exact Mass593.77
IUPAC Name1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(Br)c1-c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5Br2Cl2F7OS/c16-7-4-8(17)12(6-1-2-9(18)10(19)3-6)11(5-7)28(27)15(25,26)13(20,21)14(22,23)24/h1-5H
InChIKeyLFTWYSAYPBRPMY-UHFFFAOYSA-N
XLogP8.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.97
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
CID 173059611
1,3-dichloro-5-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
CID 123919895
1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene
CID 173465179
3-bromo-6-(3,4-dichlorophenyl)pyridazine
CID 170992365
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
(1S)-1-(3,4-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 93268532
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179093
1,5-dibromo-2-(4-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 173054838
5-bromo-2-chlorobenzenesulfinate
CID 174612612
1-[(1S)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171287544
2-(3,4-dichlorophenyl)sulfinyl-2,2-difluoroacetic acid
CID 81217052

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The IUPAC name of 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene (CID 173059816) is 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene is O=S(c1cc(Br)cc(Br)c1-c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The InChIKey is LFTWYSAYPBRPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Br2Cl2F7OS/c16-7-4-8(17)12(6-1-2-9(18)10(19)3-6)11(5-7)28(27)15(25,26)13(20,21)14(22,23)24/h1-5H.
What are the key properties of 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene has a molecular weight of 596.97 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene is sourced from PubChem (CID 173059816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).