1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

C15H5Br2Cl2F7O2S — CID 173059541

IUPAC1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1-c1c(Cl)cccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5Br2Cl2F7O2S/c16-6-4-7(17)11(12-8(18)2-1-3-9(12)19)10(5-6)29(27,28)15(25,26)13(20,21)14(22,23)24/h1-5H
InChIKeyYCTRYERKBRNNJE-UHFFFAOYSA-N
MW612.97 g/mol
LogP7.75
Rot. Bonds4

About 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (PubChem CID 173059541) has the molecular formula C15H5Br2Cl2F7O2S and a molecular weight of 612.97 g/mol. Its IUPAC name is 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
PubChem CID173059541
Molecular FormulaC15H5Br2Cl2F7O2S
Molecular Weight612.97 g/mol
Exact Mass609.76
IUPAC Name1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1-c1c(Cl)cccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5Br2Cl2F7O2S/c16-6-4-7(17)11(12-8(18)2-1-3-9(12)19)10(5-6)29(27,28)15(25,26)13(20,21)14(22,23)24/h1-5H
InChIKeyYCTRYERKBRNNJE-UHFFFAOYSA-N
XLogP7.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.97
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The IUPAC name of 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (CID 173059541) is 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is O=S(=O)(c1cc(Br)cc(Br)c1-c1c(Cl)cccc1Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The InChIKey is YCTRYERKBRNNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Br2Cl2F7O2S/c16-6-4-7(17)11(12-8(18)2-1-3-9(12)19)10(5-6)29(27,28)15(25,26)13(20,21)14(22,23)24/h1-5H.
What are the key properties of 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene has a molecular weight of 612.97 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(2,6-dichlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is sourced from PubChem (CID 173059541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).