1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene

C12H5BrF12OS — CID 173051715

IUPAC1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1)C(F)(F)CF
InChIInChI=1S/C12H5BrF12OS/c13-6-1-5(2-7(3-6)27(26)8(15,16)4-14)9(17,11(20,21)22)10(18,19)12(23,24)25/h1-3H,4H2
InChIKeyHVKHUUXPYDTWCQ-UHFFFAOYSA-N
MW505.12 g/mol
LogP6.04
Rot. Bonds5

About 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene

1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene (PubChem CID 173051715) has the molecular formula C12H5BrF12OS and a molecular weight of 505.12 g/mol. Its IUPAC name is 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene
PubChem CID173051715
Molecular FormulaC12H5BrF12OS
Molecular Weight505.12 g/mol
Exact Mass503.91
IUPAC Name1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1)C(F)(F)CF
InChIInChI=1S/C12H5BrF12OS/c13-6-1-5(2-7(3-6)27(26)8(15,16)4-14)9(17,11(20,21)22)10(18,19)12(23,24)25/h1-3H,4H2
InChIKeyHVKHUUXPYDTWCQ-UHFFFAOYSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.12
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene?
The IUPAC name of 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene (CID 173051715) is 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene.
What is the SMILES notation for 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene?
The canonical SMILES for 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene is O=S(c1cc(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1)C(F)(F)CF.
What is the InChIKey of 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene?
The InChIKey is HVKHUUXPYDTWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF12OS/c13-6-1-5(2-7(3-6)27(26)8(15,16)4-14)9(17,11(20,21)22)10(18,19)12(23,24)25/h1-3H,4H2.
What are the key properties of 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene?
1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene has a molecular weight of 505.12 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-5-(1,1,2-trifluoroethylsulfinyl)benzene is sourced from PubChem (CID 173051715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).