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

C16H23F3O4S — CID 87621109

IUPAC9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3O4S/c17-16(18,19)14-8-10-15(11-9-14)23-12-6-4-2-1-3-5-7-13-24(20,21)22/h8-11H,1-7,12-13H2,(H,20,21,22)
InChIKeyVXWSWZCFYXFUEP-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.70
Rot. Bonds11

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

9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid (PubChem CID 87621109) has the molecular formula C16H23F3O4S and a molecular weight of 368.42 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid
PubChem CID87621109
Molecular FormulaC16H23F3O4S
Molecular Weight368.42 g/mol
Exact Mass368.13
IUPAC Name9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3O4S/c17-16(18,19)14-8-10-15(11-9-14)23-12-6-4-2-1-3-5-7-13-24(20,21)22/h8-11H,1-7,12-13H2,(H,20,21,22)
InChIKeyVXWSWZCFYXFUEP-UHFFFAOYSA-N
XLogP4.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid?
The IUPAC name of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid (CID 87621109) is 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid.
What is the SMILES notation for 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid?
The canonical SMILES for 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid is O=S(=O)(O)CCCCCCCCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid?
The InChIKey is VXWSWZCFYXFUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4S/c17-16(18,19)14-8-10-15(11-9-14)23-12-6-4-2-1-3-5-7-13-24(20,21)22/h8-11H,1-7,12-13H2,(H,20,21,22).
What are the key properties of 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid?
9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid has a molecular weight of 368.42 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)phenoxy]nonane-1-sulfonic acid is sourced from PubChem (CID 87621109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).