(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H4BrF9O3S — CID 11385514

IUPAC(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4BrF9O3S/c11-5-1-3-6(4-2-5)23-24(21,22)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-4H
InChIKeyNWJIJYUZQPEFBU-UHFFFAOYSA-N
MW455.09 g/mol
LogP4.58
Rot. Bonds5

About (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 11385514) has the molecular formula C10H4BrF9O3S and a molecular weight of 455.09 g/mol. Its IUPAC name is (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID11385514
Molecular FormulaC10H4BrF9O3S
Molecular Weight455.09 g/mol
Exact Mass453.89
IUPAC Name(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4BrF9O3S/c11-5-1-3-6(4-2-5)23-24(21,22)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-4H
InChIKeyNWJIJYUZQPEFBU-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.09
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium
CID 87293619
(4-bromo-2,6-dimethylphenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 100964574
[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139975004
[(4-bromophenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975030
(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 118514326
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 162537534
diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593408
[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 10740035
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10815295

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 11385514) is (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is NWJIJYUZQPEFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF9O3S/c11-5-1-3-6(4-2-5)23-24(21,22)10(19,20)8(14,15)7(12,13)9(16,17)18/h1-4H.
What are the key properties of (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 455.09 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 11385514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).