(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H7F9O3S2 — CID 118514326

IUPAC(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(-c2cccs2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F9O3S2/c15-11(16,13(19,20)21)12(17,18)14(22,23)28(24,25)26-9-5-3-8(4-6-9)10-2-1-7-27-10/h1-7H
InChIKeyIRMCQRFJAZUMEZ-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.55
Rot. Bonds6

About (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 118514326) has the molecular formula C14H7F9O3S2 and a molecular weight of 458.32 g/mol. Its IUPAC name is (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID118514326
Molecular FormulaC14H7F9O3S2
Molecular Weight458.32 g/mol
Exact Mass457.97
IUPAC Name(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(-c2cccs2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F9O3S2/c15-11(16,13(19,20)21)12(17,18)14(22,23)28(24,25)26-9-5-3-8(4-6-9)10-2-1-7-27-10/h1-7H
InChIKeyIRMCQRFJAZUMEZ-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.55
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium
CID 87293619
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10815295
diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593408
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
2-fluoro-5-thiophen-2-ylbenzoic acid
CID 16768898
2-(4-propan-2-yloxyphenyl)thiophene
CID 18387785
(4-thiophen-2-ylphenyl) acetate
CID 18387761
N-fluoro-4-thiophen-2-ylbenzenesulfonamide
CID 87730443
2-[3-(trifluoromethoxy)phenyl]thiophene
CID 69382382
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
CID 71392583
4-(4-thiophen-2-ylphenoxy)aniline
CID 16768553

Frequently Asked Questions

What is the IUPAC name of (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 118514326) is (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc(-c2cccs2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IRMCQRFJAZUMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F9O3S2/c15-11(16,13(19,20)21)12(17,18)14(22,23)28(24,25)26-9-5-3-8(4-6-9)10-2-1-7-27-10/h1-7H.
What are the key properties of (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 458.32 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiophen-2-ylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 118514326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).