2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid

C16H5F21O4S — CID 15936168

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OC(F)(F)C(F)(F)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/C16H5F21O4S/c17-7(18,9(21,22)11(25,26)13(29,30)15(33,34)35)8(19,20)10(23,24)12(27,28)14(31,32)16(36,37)41-5-3-1-2-4-6(5)42(38,39)40/h1-4H,(H,38,39,40)
InChIKeyBIABXCAIJSHKJR-UHFFFAOYSA-N
MW692.24 g/mol
LogP7.55
Rot. Bonds11

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid (PubChem CID 15936168) has the molecular formula C16H5F21O4S and a molecular weight of 692.24 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid
PubChem CID15936168
Molecular FormulaC16H5F21O4S
Molecular Weight692.24 g/mol
Exact Mass691.96
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OC(F)(F)C(F)(F)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/C16H5F21O4S/c17-7(18,9(21,22)11(25,26)13(29,30)15(33,34)35)8(19,20)10(23,24)12(27,28)14(31,32)16(36,37)41-5-3-1-2-4-6(5)42(38,39)40/h1-4H,(H,38,39,40)
InChIKeyBIABXCAIJSHKJR-UHFFFAOYSA-N
XLogP7.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.24
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid (CID 15936168) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid is O=S(=O)(O)c1ccccc1OC(F)(F)C(F)(F)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 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid?
The InChIKey is BIABXCAIJSHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F21O4S/c17-7(18,9(21,22)11(25,26)13(29,30)15(33,34)35)8(19,20)10(23,24)12(27,28)14(31,32)16(36,37)41-5-3-1-2-4-6(5)42(38,39)40/h1-4H,(H,38,39,40).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid has a molecular weight of 692.24 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid is sourced from PubChem (CID 15936168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).