(4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C14H4F18O3S — CID 102516577

IUPAC(4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H4F18O3S/c15-5-1-3-6(4-2-5)35-36(33,34)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-4H
InChIKeyMNVLPIRCNJPELZ-UHFFFAOYSA-N
MW594.21 g/mol
LogP6.50
Rot. Bonds9

About (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

(4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 102516577) has the molecular formula C14H4F18O3S and a molecular weight of 594.21 g/mol. Its IUPAC name is (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID102516577
Molecular FormulaC14H4F18O3S
Molecular Weight594.21 g/mol
Exact Mass593.96
IUPAC Name(4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H4F18O3S/c15-5-1-3-6(4-2-5)35-36(33,34)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-4H
InChIKeyMNVLPIRCNJPELZ-UHFFFAOYSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.21
LogP ≤ 56.50
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 (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 102516577) is (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=S(=O)(Oc1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is MNVLPIRCNJPELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F18O3S/c15-5-1-3-6(4-2-5)35-36(33,34)14(31,32)12(26,27)10(22,23)8(18,19)7(16,17)9(20,21)11(24,25)13(28,29)30/h1-4H.
What are the key properties of (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 594.21 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 102516577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).