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

C15H6Br2F7NO3S — CID 173059346

IUPAC1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccccc1-c1c(Br)cc(Br)cc1S(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2F7NO3S/c16-7-5-9(17)12(8-3-1-2-4-10(8)25(26)27)11(6-7)29(28)15(23,24)13(18,19)14(20,21)22/h1-6H
InChIKeyCKQXVJKXRZMBOF-UHFFFAOYSA-N
MW573.08 g/mol
LogP6.68
Rot. Bonds5

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

1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene (PubChem CID 173059346) has the molecular formula C15H6Br2F7NO3S and a molecular weight of 573.08 g/mol. Its IUPAC name is 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene
PubChem CID173059346
Molecular FormulaC15H6Br2F7NO3S
Molecular Weight573.08 g/mol
Exact Mass570.83
IUPAC Name1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccccc1-c1c(Br)cc(Br)cc1S(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2F7NO3S/c16-7-5-9(17)12(8-3-1-2-4-10(8)25(26)27)11(6-7)29(28)15(23,24)13(18,19)14(20,21)22/h1-6H
InChIKeyCKQXVJKXRZMBOF-UHFFFAOYSA-N
XLogP6.68
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.08
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,5-dibromo-2-(3,4-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
CID 173059816
1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 173059761
2-bromo-3-nitroanthracene-9,10-dione
CID 154224739
2-(2-nitrophenyl)benzenesulfinate
CID 67258101
1-bromo-2-nitrobenzene
CID 158366116
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
2-bromo-4-chloro-1-(2-nitrophenyl)benzene
CID 162775338
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
1-bromo-2-nitrobenzene;ethane
CID 91072043
2-bromo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
CID 50994279

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene?
The IUPAC name of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene (CID 173059346) is 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene.
What is the SMILES notation for 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene?
The canonical SMILES for 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene is O=[N+]([O-])c1ccccc1-c1c(Br)cc(Br)cc1S(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene?
The InChIKey is CKQXVJKXRZMBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br2F7NO3S/c16-7-5-9(17)12(8-3-1-2-4-10(8)25(26)27)11(6-7)29(28)15(23,24)13(18,19)14(20,21)22/h1-6H.
What are the key properties of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene?
1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene has a molecular weight of 573.08 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene is sourced from PubChem (CID 173059346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).