2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate

C28H17F17O4S — CID 44608620

IUPAC2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate
SMILESO=S(=O)(OCCOc1ccccc1)c1ccc(-c2ccc(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)cc2)cc1
InChIInChI=1S/C28H17F17O4S/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)18-10-6-16(7-11-18)17-8-12-20(13-9-17)50(46,47)49-15-14-48-19-4-2-1-3-5-19/h1-13H,14-15H2
InChIKeySZESJNWZBYLBSJ-UHFFFAOYSA-N
MW772.47 g/mol
LogP9.60
Rot. Bonds14

About 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate

2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate (PubChem CID 44608620) has the molecular formula C28H17F17O4S and a molecular weight of 772.47 g/mol. Its IUPAC name is 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate
PubChem CID44608620
Molecular FormulaC28H17F17O4S
Molecular Weight772.47 g/mol
Exact Mass772.06
IUPAC Name2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate
SMILESO=S(=O)(OCCOc1ccccc1)c1ccc(-c2ccc(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)cc2)cc1
InChIInChI=1S/C28H17F17O4S/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)18-10-6-16(7-11-18)17-8-12-20(13-9-17)50(46,47)49-15-14-48-19-4-2-1-3-5-19/h1-13H,14-15H2
InChIKeySZESJNWZBYLBSJ-UHFFFAOYSA-N
XLogP9.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.47
LogP ≤ 59.60
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 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate?
The IUPAC name of 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate (CID 44608620) is 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate.
What is the SMILES notation for 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate?
The canonical SMILES for 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate is O=S(=O)(OCCOc1ccccc1)c1ccc(-c2ccc(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)cc2)cc1.
What is the InChIKey of 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate?
The InChIKey is SZESJNWZBYLBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F17O4S/c29-21(30,22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45)18-10-6-16(7-11-18)17-8-12-20(13-9-17)50(46,47)49-15-14-48-19-4-2-1-3-5-19/h1-13H,14-15H2.
What are the key properties of 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate?
2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate has a molecular weight of 772.47 g/mol, XLogP of 9.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzenesulfonate is sourced from PubChem (CID 44608620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).