2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate

C20H13F13O4S — CID 44608459

IUPAC2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate
SMILESO=S(=O)(OCCOc1ccccc1)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C20H13F13O4S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)12-5-4-8-14(11-12)38(34,35)37-10-9-36-13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChIKeyYIWQRLPZYLNDIU-UHFFFAOYSA-N
MW596.36 g/mol
LogP6.67
Rot. Bonds11

About 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate

2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate (PubChem CID 44608459) has the molecular formula C20H13F13O4S and a molecular weight of 596.36 g/mol. Its IUPAC name is 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate.

Molecular Properties

Compound Name2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate
PubChem CID44608459
Molecular FormulaC20H13F13O4S
Molecular Weight596.36 g/mol
Exact Mass596.03
IUPAC Name2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate
SMILESO=S(=O)(OCCOc1ccccc1)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C20H13F13O4S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)12-5-4-8-14(11-12)38(34,35)37-10-9-36-13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChIKeyYIWQRLPZYLNDIU-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.36
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate?
The IUPAC name of 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate (CID 44608459) is 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate.
What is the SMILES notation for 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate?
The canonical SMILES for 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate is O=S(=O)(OCCOc1ccccc1)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate?
The InChIKey is YIWQRLPZYLNDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F13O4S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)12-5-4-8-14(11-12)38(34,35)37-10-9-36-13-6-2-1-3-7-13/h1-8,11H,9-10H2.
What are the key properties of 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate?
2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate has a molecular weight of 596.36 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzenesulfonate is sourced from PubChem (CID 44608459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).