N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

C10H5BrF9NO2S — CID 86058180

IUPACN-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5BrF9NO2S/c11-5-1-3-6(4-2-5)21-24(22,23)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-4,21H
InChIKeyUPHPPQFSQOYYHM-UHFFFAOYSA-N
MW454.11 g/mol
LogP4.62
Rot. Bonds5

About N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (PubChem CID 86058180) has the molecular formula C10H5BrF9NO2S and a molecular weight of 454.11 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
PubChem CID86058180
Molecular FormulaC10H5BrF9NO2S
Molecular Weight454.11 g/mol
Exact Mass452.91
IUPAC NameN-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5BrF9NO2S/c11-5-1-3-6(4-2-5)21-24(22,23)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-4,21H
InChIKeyUPHPPQFSQOYYHM-UHFFFAOYSA-N
XLogP4.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.11
LogP ≤ 54.62
H-Bond Donors ≤ 51
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 N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The IUPAC name of N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (CID 86058180) is N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The canonical SMILES for N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is O=S(=O)(Nc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The InChIKey is UPHPPQFSQOYYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF9NO2S/c11-5-1-3-6(4-2-5)21-24(22,23)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-4,21H.
What are the key properties of N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide has a molecular weight of 454.11 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is sourced from PubChem (CID 86058180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).