[5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid

C10H10F4O6S2 — CID 90192393

IUPAC[5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid
SMILESCc1cc(C)c(C(F)(F)S(=O)(=O)O)cc1C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H10F4O6S2/c1-5-3-6(2)8(10(13,14)22(18,19)20)4-7(5)9(11,12)21(15,16)17/h3-4H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyGFZQZAACIHGGGR-UHFFFAOYSA-N
MW366.31 g/mol
LogP2.18
Rot. Bonds4

About [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid

[5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid (PubChem CID 90192393) has the molecular formula C10H10F4O6S2 and a molecular weight of 366.31 g/mol. Its IUPAC name is [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid.

Molecular Properties

Compound Name[5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid
PubChem CID90192393
Molecular FormulaC10H10F4O6S2
Molecular Weight366.31 g/mol
Exact Mass365.99
IUPAC Name[5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid
SMILESCc1cc(C)c(C(F)(F)S(=O)(=O)O)cc1C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H10F4O6S2/c1-5-3-6(2)8(10(13,14)22(18,19)20)4-7(5)9(11,12)21(15,16)17/h3-4H,1-2H3,(H,15,16,17)(H,18,19,20)
InChIKeyGFZQZAACIHGGGR-UHFFFAOYSA-N
XLogP2.18
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid?
The IUPAC name of [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid (CID 90192393) is [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid.
What is the SMILES notation for [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid?
The canonical SMILES for [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid is Cc1cc(C)c(C(F)(F)S(=O)(=O)O)cc1C(F)(F)S(=O)(=O)O.
What is the InChIKey of [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid?
The InChIKey is GFZQZAACIHGGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O6S2/c1-5-3-6(2)8(10(13,14)22(18,19)20)4-7(5)9(11,12)21(15,16)17/h3-4H,1-2H3,(H,15,16,17)(H,18,19,20).
What are the key properties of [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid?
[5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid has a molecular weight of 366.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[difluoro(sulfo)methyl]-2,4-dimethylphenyl]-difluoromethanesulfonic acid is sourced from PubChem (CID 90192393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).