[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate

C14H16F4O6S — CID 175531817

IUPAC[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate
SMILESCOCCCC(CS(=O)(=O)c1ccc(F)cc1C(F)(F)F)OC(=O)O
InChIInChI=1S/C14H16F4O6S/c1-23-6-2-3-10(24-13(19)20)8-25(21,22)12-5-4-9(15)7-11(12)14(16,17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyVYCRNKKWUKQVKG-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.11
Rot. Bonds8

About [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate

[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate (PubChem CID 175531817) has the molecular formula C14H16F4O6S and a molecular weight of 388.34 g/mol. Its IUPAC name is [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate
PubChem CID175531817
Molecular FormulaC14H16F4O6S
Molecular Weight388.34 g/mol
Exact Mass388.06
IUPAC Name[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate
SMILESCOCCCC(CS(=O)(=O)c1ccc(F)cc1C(F)(F)F)OC(=O)O
InChIInChI=1S/C14H16F4O6S/c1-23-6-2-3-10(24-13(19)20)8-25(21,22)12-5-4-9(15)7-11(12)14(16,17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyVYCRNKKWUKQVKG-UHFFFAOYSA-N
XLogP3.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate?
The IUPAC name of [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate (CID 175531817) is [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate?
The canonical SMILES for [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate is COCCCC(CS(=O)(=O)c1ccc(F)cc1C(F)(F)F)OC(=O)O.
What is the InChIKey of [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate?
The InChIKey is VYCRNKKWUKQVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O6S/c1-23-6-2-3-10(24-13(19)20)8-25(21,22)12-5-4-9(15)7-11(12)14(16,17)18/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20).
What are the key properties of [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate?
[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate has a molecular weight of 388.34 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methoxypentan-2-yl] hydrogen carbonate is sourced from PubChem (CID 175531817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).