1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

C16H8Br2ClF7O2S — CID 173465231

IUPAC1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1Cc1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8Br2ClF7O2S/c17-9-6-11(18)10(5-8-3-1-2-4-12(8)19)13(7-9)29(27,28)16(25,26)14(20,21)15(22,23)24/h1-4,6-7H,5H2
InChIKeyLJBWZUSCLPGSCI-UHFFFAOYSA-N
MW592.55 g/mol
LogP7.02
Rot. Bonds5

About 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (PubChem CID 173465231) has the molecular formula C16H8Br2ClF7O2S and a molecular weight of 592.55 g/mol. Its IUPAC name is 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
PubChem CID173465231
Molecular FormulaC16H8Br2ClF7O2S
Molecular Weight592.55 g/mol
Exact Mass589.82
IUPAC Name1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1Cc1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8Br2ClF7O2S/c17-9-6-11(18)10(5-8-3-1-2-4-12(8)19)13(7-9)29(27,28)16(25,26)14(20,21)15(22,23)24/h1-4,6-7H,5H2
InChIKeyLJBWZUSCLPGSCI-UHFFFAOYSA-N
XLogP7.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The IUPAC name of 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (CID 173465231) is 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The canonical SMILES for 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is O=S(=O)(c1cc(Br)cc(Br)c1Cc1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The InChIKey is LJBWZUSCLPGSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2ClF7O2S/c17-9-6-11(18)10(5-8-3-1-2-4-12(8)19)13(7-9)29(27,28)16(25,26)14(20,21)15(22,23)24/h1-4,6-7H,5H2.
What are the key properties of 1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
1,5-dibromo-2-[(2-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene has a molecular weight of 592.55 g/mol, XLogP of 7.02, 5 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-chlorophenyl)methyl]-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is sourced from PubChem (CID 173465231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).