1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene

C15H6Br2F8OS — CID 173059611

IUPAC1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(Br)c1-c1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2F8OS/c16-8-5-10(17)12(7-2-1-3-9(18)4-7)11(6-8)27(26)15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyHXZHOTUQITVUKA-UHFFFAOYSA-N
MW546.07 g/mol
LogP6.92
Rot. Bonds4

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

1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene (PubChem CID 173059611) has the molecular formula C15H6Br2F8OS and a molecular weight of 546.07 g/mol. Its IUPAC name is 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
PubChem CID173059611
Molecular FormulaC15H6Br2F8OS
Molecular Weight546.07 g/mol
Exact Mass543.84
IUPAC Name1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(Br)c1-c1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2F8OS/c16-8-5-10(17)12(7-2-1-3-9(18)4-7)11(6-8)27(26)15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyHXZHOTUQITVUKA-UHFFFAOYSA-N
XLogP6.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
CID 173059816
1,5-dibromo-2-(4-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 173054838
9-(3-fluorophenyl)-10-[10-(3-fluorophenyl)anthracen-9-yl]anthracene
CID 102497816
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 173054680
1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
CID 91070363
1-bromo-3-fluorobenzene;sulfane
CID 174932611
2-(3-fluorophenyl)thiophene
CID 22486407
1-[3-bromo-5-chloro-2-(3-fluorophenyl)-4-methylphenyl]ethanone
CID 88536133
5-(2-bromo-6-fluorophenyl)-4-(3-fluorophenyl)-1,2-oxazol-3-amine
CID 114561326
5-(3-bromo-5-chlorophenyl)-4-(3-fluorophenyl)-1H-pyrazol-3-amine
CID 107955102
4-(3-fluorophenyl)-1H-pyrrole-3-sulfinic acid
CID 167206957
2-bromo-4-(3-fluorophenyl)-5-methylthiophen-3-amine
CID 114873444

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The IUPAC name of 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene (CID 173059611) is 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene is O=S(c1cc(Br)cc(Br)c1-c1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The InChIKey is HXZHOTUQITVUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br2F8OS/c16-8-5-10(17)12(7-2-1-3-9(18)4-7)11(6-8)27(26)15(24,25)13(19,20)14(21,22)23/h1-6H.
What are the key properties of 1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene has a molecular weight of 546.07 g/mol, XLogP of 6.92, 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-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene is sourced from PubChem (CID 173059611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).