1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene

C12H8Br2ClF7OS — CID 173465179

IUPAC1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene
SMILESCCCc1c(Br)cc(Br)c(Cl)c1S(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8Br2ClF7OS/c1-2-3-5-6(13)4-7(14)8(15)9(5)24(23)12(21,22)10(16,17)11(18,19)20/h4H,2-3H2,1H3
InChIKeyMSRGBOASDPYGEL-UHFFFAOYSA-N
MW528.51 g/mol
LogP6.72
Rot. Bonds5

About 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene

1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene (PubChem CID 173465179) has the molecular formula C12H8Br2ClF7OS and a molecular weight of 528.51 g/mol. Its IUPAC name is 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene.

Molecular Properties

Compound Name1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene
PubChem CID173465179
Molecular FormulaC12H8Br2ClF7OS
Molecular Weight528.51 g/mol
Exact Mass525.82
IUPAC Name1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene
SMILESCCCc1c(Br)cc(Br)c(Cl)c1S(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8Br2ClF7OS/c1-2-3-5-6(13)4-7(14)8(15)9(5)24(23)12(21,22)10(16,17)11(18,19)20/h4H,2-3H2,1H3
InChIKeyMSRGBOASDPYGEL-UHFFFAOYSA-N
XLogP6.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene 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
2-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfinyl)aniline
CID 23123799
(5-bromo-7-chloro-4-fluoro-3-propyl-1-benzofuran-2-yl)methanamine
CID 114270956
1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene
CID 173465174
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 107662964
ethyl 2-amino-3-(3-bromo-4-chloro-5-methylphenyl)propanoate
CID 68591414
2-(2-bromo-5-fluorophenyl)-4,6-dichloro-5-propylpyrimidine
CID 107923785
2,4,6-trichloro-3-propylphenol
CID 158589056
1-chloro-2,4,5-trifluoro-3-propylbenzene
CID 144809171
1,1-dibromo-1,2,2,2-tetrafluoroethane;ethane
CID 158764810
3,5-dibromo-4-chloro-N,N-di(propan-2-yl)aniline
CID 170936550

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene?
The IUPAC name of 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene (CID 173465179) is 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene.
What is the SMILES notation for 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene?
The canonical SMILES for 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene is CCCc1c(Br)cc(Br)c(Cl)c1S(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene?
The InChIKey is MSRGBOASDPYGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClF7OS/c1-2-3-5-6(13)4-7(14)8(15)9(5)24(23)12(21,22)10(16,17)11(18,19)20/h4H,2-3H2,1H3.
What are the key properties of 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene?
1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene has a molecular weight of 528.51 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-chloro-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-4-propylbenzene is sourced from PubChem (CID 173465179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).