difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid

C17H26F2O6S2 — CID 123333754

IUPACdifluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid
SMILESCC(C)(C)CC(c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C17H26F2O6S2/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)25-27(23,24)17(18,19)26(20,21)22/h7-10,14H,11H2,1-6H3,(H,20,21,22)
InChIKeyMMNCAPSJXHZYHV-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.40
Rot. Bonds6

About difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid

difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid (PubChem CID 123333754) has the molecular formula C17H26F2O6S2 and a molecular weight of 428.52 g/mol. Its IUPAC name is difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid
PubChem CID123333754
Molecular FormulaC17H26F2O6S2
Molecular Weight428.52 g/mol
Exact Mass428.11
IUPAC Namedifluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid
SMILESCC(C)(C)CC(c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C17H26F2O6S2/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)25-27(23,24)17(18,19)26(20,21)22/h7-10,14H,11H2,1-6H3,(H,20,21,22)
InChIKeyMMNCAPSJXHZYHV-UHFFFAOYSA-N
XLogP4.40
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic 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

1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
2,2,3,3,3-pentafluoropropyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]acetate
CID 89078877
[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 71033304
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
1-prop-1-en-2-yl-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 90871361
1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123665434
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
N-ethylsulfanyl-N-methyl-4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonamide
CID 123158664
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 143754679

Frequently Asked Questions

What is the IUPAC name of difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid?
The IUPAC name of difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid (CID 123333754) is difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid.
What is the SMILES notation for difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid?
The canonical SMILES for difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid is CC(C)(C)CC(c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)O)cc1)C(C)(C)C.
What is the InChIKey of difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid?
The InChIKey is MMNCAPSJXHZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O6S2/c1-15(2,3)11-14(16(4,5)6)12-7-9-13(10-8-12)25-27(23,24)17(18,19)26(20,21)22/h7-10,14H,11H2,1-6H3,(H,20,21,22).
What are the key properties of difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid?
difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid has a molecular weight of 428.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]sulfonylmethanesulfonic acid is sourced from PubChem (CID 123333754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).