9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid

C16H23F3O5S — CID 91271405

IUPAC9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid
SMILESO=S(=O)(CCCCCCCCCOc1ccc(C(F)(F)F)cc1)OO
InChIInChI=1S/C16H23F3O5S/c17-16(18,19)14-8-10-15(11-9-14)23-12-6-4-2-1-3-5-7-13-25(21,22)24-20/h8-11,20H,1-7,12-13H2
InChIKeyMMAVQRBNWBSSFS-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.63
Rot. Bonds12

About 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid

9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid (PubChem CID 91271405) has the molecular formula C16H23F3O5S and a molecular weight of 384.42 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid
PubChem CID91271405
Molecular FormulaC16H23F3O5S
Molecular Weight384.42 g/mol
Exact Mass384.12
IUPAC Name9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid
SMILESO=S(=O)(CCCCCCCCCOc1ccc(C(F)(F)F)cc1)OO
InChIInChI=1S/C16H23F3O5S/c17-16(18,19)14-8-10-15(11-9-14)23-12-6-4-2-1-3-5-7-13-25(21,22)24-20/h8-11,20H,1-7,12-13H2
InChIKeyMMAVQRBNWBSSFS-UHFFFAOYSA-N
XLogP4.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid?
The IUPAC name of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid (CID 91271405) is 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid.
What is the SMILES notation for 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid?
The canonical SMILES for 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid is O=S(=O)(CCCCCCCCCOc1ccc(C(F)(F)F)cc1)OO.
What is the InChIKey of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid?
The InChIKey is MMAVQRBNWBSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O5S/c17-16(18,19)14-8-10-15(11-9-14)23-12-6-4-2-1-3-5-7-13-25(21,22)24-20/h8-11,20H,1-7,12-13H2.
What are the key properties of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid?
9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid has a molecular weight of 384.42 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonoperoxoic acid is sourced from PubChem (CID 91271405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).