5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride

C14H21FO3S — CID 166445416

IUPAC5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride
SMILESCc1ccc(C)c(OCCCC(C)(C)S(=O)(=O)F)c1
InChIInChI=1S/C14H21FO3S/c1-11-6-7-12(2)13(10-11)18-9-5-8-14(3,4)19(15,16)17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyAJKUJYBSVRPTQF-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.54
Rot. Bonds6

About 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride

5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride (PubChem CID 166445416) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride
PubChem CID166445416
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride
SMILESCc1ccc(C)c(OCCCC(C)(C)S(=O)(=O)F)c1
InChIInChI=1S/C14H21FO3S/c1-11-6-7-12(2)13(10-11)18-9-5-8-14(3,4)19(15,16)17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyAJKUJYBSVRPTQF-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride (CID 166445416) is 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride is Cc1ccc(C)c(OCCCC(C)(C)S(=O)(=O)F)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride?
The InChIKey is AJKUJYBSVRPTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-11-6-7-12(2)13(10-11)18-9-5-8-14(3,4)19(15,16)17/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride?
5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride has a molecular weight of 288.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2-methylpentane-2-sulfonyl fluoride is sourced from PubChem (CID 166445416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).