2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid

C13H18F2O4S — CID 118423882

IUPAC2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C13H18F2O4S/c1-4-9(2)11-5-7-12(8-6-11)19-10(3)13(14,15)20(16,17)18/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKeyQUWGSMFRPNESAQ-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.45
Rot. Bonds6

About 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid

2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 118423882) has the molecular formula C13H18F2O4S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
PubChem CID118423882
Molecular FormulaC13H18F2O4S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(OC(C)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C13H18F2O4S/c1-4-9(2)11-5-7-12(8-6-11)19-10(3)13(14,15)20(16,17)18/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKeyQUWGSMFRPNESAQ-UHFFFAOYSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363960
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
2-[3-(4-butan-2-ylphenyl)-1,1,2,2,3,3-hexafluoropropoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 121422739
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
2-(4-butan-2-ylphenoxy)propan-1-ol
CID 54018787
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid (CID 118423882) is 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid is CCC(C)c1ccc(OC(C)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is QUWGSMFRPNESAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4S/c1-4-9(2)11-5-7-12(8-6-11)19-10(3)13(14,15)20(16,17)18/h5-10H,4H2,1-3H3,(H,16,17,18).
What are the key properties of 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid?
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 308.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 118423882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).