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

C11H7F9O4S — CID 10740082

IUPAC(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F9O4S/c1-23-6-2-4-7(5-3-6)24-25(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3
InChIKeyRZHCEPYWBURIOU-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.83
Rot. Bonds6

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

(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10740082) has the molecular formula C11H7F9O4S and a molecular weight of 406.22 g/mol. Its IUPAC name is (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10740082
Molecular FormulaC11H7F9O4S
Molecular Weight406.22 g/mol
Exact Mass405.99
IUPAC Name(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F9O4S/c1-23-6-2-4-7(5-3-6)24-25(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3
InChIKeyRZHCEPYWBURIOU-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11385514
1,1,2,2,3,3,4,4,4-nonafluoro-N-(4-methoxyphenyl)butane-1-sulfonamide
CID 129295014
[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium
CID 87293619
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593408
[(4-methoxyphenyl)methyl-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139975146
(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 118514326
[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141340774
[dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139975199
(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 162537534
1,1,2,2,3,3,3-heptafluoro-N-(4-methoxyphenyl)propane-1-sulfonamide
CID 129295016

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10740082) is (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is RZHCEPYWBURIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O4S/c1-23-6-2-4-7(5-3-6)24-25(21,22)11(19,20)9(14,15)8(12,13)10(16,17)18/h2-5H,1H3.
What are the key properties of (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 406.22 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10740082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).