[(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C26H17F17O4S2 — CID 139974921

IUPAC[(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCS(C)(CC(=O)c1c2ccccc2cc2ccccc12)OS(=O)(=O)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/C26H17F17O4S2/c1-48(2,12-17(44)18-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)18)47-49(45,46)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41/h3-11H,12H2,1-2H3
InChIKeyWTQZOPLADUGVML-UHFFFAOYSA-N
MW780.52 g/mol
LogP9.47
Rot. Bonds12

About [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 139974921) has the molecular formula C26H17F17O4S2 and a molecular weight of 780.52 g/mol. Its IUPAC name is [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID139974921
Molecular FormulaC26H17F17O4S2
Molecular Weight780.52 g/mol
Exact Mass780.03
IUPAC Name[(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCS(C)(CC(=O)c1c2ccccc2cc2ccccc12)OS(=O)(=O)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/C26H17F17O4S2/c1-48(2,12-17(44)18-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)18)47-49(45,46)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41/h3-11H,12H2,1-2H3
InChIKeyWTQZOPLADUGVML-UHFFFAOYSA-N
XLogP9.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.52
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 139974921) is [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 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 [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CS(C)(CC(=O)c1c2ccccc2cc2ccccc12)OS(=O)(=O)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-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is WTQZOPLADUGVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F17O4S2/c1-48(2,12-17(44)18-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)18)47-49(45,46)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41/h3-11H,12H2,1-2H3.
What are the key properties of [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 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 780.52 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-anthracen-9-yl-2-oxoethyl)-dimethyl-λ4-sulfanyl] 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 139974921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).