benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C21H11F17O3S2 — CID 139886138

IUPACbenzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(OSC(c1ccccc1)c1ccccc1)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/C21H11F17O3S2/c22-14(23,16(26,27)18(30,31)20(34,35)36)15(24,25)17(28,29)19(32,33)21(37,38)43(39,40)41-42-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyXJYXRQKSAKEIET-UHFFFAOYSA-N
MW698.42 g/mol
LogP8.74
Rot. Bonds12

About benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 139886138) has the molecular formula C21H11F17O3S2 and a molecular weight of 698.42 g/mol. Its IUPAC name is benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namebenzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID139886138
Molecular FormulaC21H11F17O3S2
Molecular Weight698.42 g/mol
Exact Mass697.99
IUPAC Namebenzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)(OSC(c1ccccc1)c1ccccc1)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/C21H11F17O3S2/c22-14(23,16(26,27)18(30,31)20(34,35)36)15(24,25)17(28,29)19(32,33)21(37,38)43(39,40)41-42-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyXJYXRQKSAKEIET-UHFFFAOYSA-N
XLogP8.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.42
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 139886138) is benzhydrylsulfanyl 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 benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=S(=O)(OSC(c1ccccc1)c1ccccc1)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 benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is XJYXRQKSAKEIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F17O3S2/c22-14(23,16(26,27)18(30,31)20(34,35)36)15(24,25)17(28,29)19(32,33)21(37,38)43(39,40)41-42-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of benzhydrylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
benzhydrylsulfanyl 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 698.42 g/mol, XLogP of 8.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylsulfanyl 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 139886138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).