1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium

C29H28F4O6S2 — CID 86655551

IUPAC1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)CC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H14F4O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(21-9(17)6(2)3)11(14,15)7(16)5-10(12,13)22(18,19)20/h1-15H;8H,2,4-5H2,1,3H3,(H,18,19,20)/q+1;/p-1
InChIKeyNCKKXMFAEYALKK-UHFFFAOYSA-M
MW612.66 g/mol
LogP6.40
Rot. Bonds11

About 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium

1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium (PubChem CID 86655551) has the molecular formula C29H28F4O6S2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium
PubChem CID86655551
Molecular FormulaC29H28F4O6S2
Molecular Weight612.66 g/mol
Exact Mass612.13
IUPAC Name1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)CC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H14F4O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(21-9(17)6(2)3)11(14,15)7(16)5-10(12,13)22(18,19)20/h1-15H;8H,2,4-5H2,1,3H3,(H,18,19,20)/q+1;/p-1
InChIKeyNCKKXMFAEYALKK-UHFFFAOYSA-M
XLogP6.40
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium (CID 86655551) is 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)CC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium?
The InChIKey is NCKKXMFAEYALKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H14F4O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(21-9(17)6(2)3)11(14,15)7(16)5-10(12,13)22(18,19)20/h1-15H;8H,2,4-5H2,1,3H3,(H,18,19,20)/q+1;/p-1.
What are the key properties of 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium?
1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium has a molecular weight of 612.66 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetrafluoro-5-(2-methylprop-2-enoyloxy)-3-oxoheptane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86655551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).