[2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H8ClF9O3S — CID 10838659

IUPAC[2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8ClF9O3S/c17-10-7-5-9(6-8-10)11-3-1-2-4-12(11)29-30(27,28)16(25,26)14(20,21)13(18,19)15(22,23)24/h1-8H
InChIKeyIHHVAOJDKXCSLE-UHFFFAOYSA-N
MW486.74 g/mol
LogP6.14
Rot. Bonds6

About [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10838659) has the molecular formula C16H8ClF9O3S and a molecular weight of 486.74 g/mol. Its IUPAC name is [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10838659
Molecular FormulaC16H8ClF9O3S
Molecular Weight486.74 g/mol
Exact Mass485.97
IUPAC Name[2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8ClF9O3S/c17-10-7-5-9(6-8-10)11-3-1-2-4-12(11)29-30(27,28)16(25,26)14(20,21)13(18,19)15(22,23)24/h1-8H
InChIKeyIHHVAOJDKXCSLE-UHFFFAOYSA-N
XLogP6.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10838659) is [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccccc1-c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IHHVAOJDKXCSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF9O3S/c17-10-7-5-9(6-8-10)11-3-1-2-4-12(11)29-30(27,28)16(25,26)14(20,21)13(18,19)15(22,23)24/h1-8H.
What are the key properties of [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 486.74 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10838659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).