(7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate

C14H15F5O4S — CID 134938945

IUPAC(7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate
SMILESO=C(OCCCCC(CC(F)(F)F)S(=O)(=O)F)c1ccc(F)cc1
InChIInChI=1S/C14H15F5O4S/c15-11-6-4-10(5-7-11)13(20)23-8-2-1-3-12(24(19,21)22)9-14(16,17)18/h4-7,12H,1-3,8-9H2
InChIKeyZECIMEZICXDYBX-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.77
Rot. Bonds8

About (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate

(7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate (PubChem CID 134938945) has the molecular formula C14H15F5O4S and a molecular weight of 374.33 g/mol. Its IUPAC name is (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate
PubChem CID134938945
Molecular FormulaC14H15F5O4S
Molecular Weight374.33 g/mol
Exact Mass374.06
IUPAC Name(7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate
SMILESO=C(OCCCCC(CC(F)(F)F)S(=O)(=O)F)c1ccc(F)cc1
InChIInChI=1S/C14H15F5O4S/c15-11-6-4-10(5-7-11)13(20)23-8-2-1-3-12(24(19,21)22)9-14(16,17)18/h4-7,12H,1-3,8-9H2
InChIKeyZECIMEZICXDYBX-UHFFFAOYSA-N
XLogP3.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate?
The IUPAC name of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate (CID 134938945) is (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate.
What is the SMILES notation for (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate?
The canonical SMILES for (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate is O=C(OCCCCC(CC(F)(F)F)S(=O)(=O)F)c1ccc(F)cc1.
What is the InChIKey of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate?
The InChIKey is ZECIMEZICXDYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5O4S/c15-11-6-4-10(5-7-11)13(20)23-8-2-1-3-12(24(19,21)22)9-14(16,17)18/h4-7,12H,1-3,8-9H2.
What are the key properties of (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate?
(7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate has a molecular weight of 374.33 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,7-trifluoro-5-fluorosulfonylheptyl) 4-fluorobenzoate is sourced from PubChem (CID 134938945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).