(2,4-difluoro-3-methylphenyl) hydrogen sulfate

C7H6F2O4S — CID 68924710

IUPAC(2,4-difluoro-3-methylphenyl) hydrogen sulfate
SMILESCc1c(F)ccc(OS(=O)(=O)O)c1F
InChIInChI=1S/C7H6F2O4S/c1-4-5(8)2-3-6(7(4)9)13-14(10,11)12/h2-3H,1H3,(H,10,11,12)
InChIKeyBNMLSILAIUPZHE-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.45
Rot. Bonds2

About (2,4-difluoro-3-methylphenyl) hydrogen sulfate

(2,4-difluoro-3-methylphenyl) hydrogen sulfate (PubChem CID 68924710) has the molecular formula C7H6F2O4S and a molecular weight of 224.18 g/mol. Its IUPAC name is (2,4-difluoro-3-methylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2,4-difluoro-3-methylphenyl) hydrogen sulfate
PubChem CID68924710
Molecular FormulaC7H6F2O4S
Molecular Weight224.18 g/mol
Exact Mass224.00
IUPAC Name(2,4-difluoro-3-methylphenyl) hydrogen sulfate
SMILESCc1c(F)ccc(OS(=O)(=O)O)c1F
InChIInChI=1S/C7H6F2O4S/c1-4-5(8)2-3-6(7(4)9)13-14(10,11)12/h2-3H,1H3,(H,10,11,12)
InChIKeyBNMLSILAIUPZHE-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2,4-difluoro-3-methylphenyl) hydrogen sulfate?
The IUPAC name of (2,4-difluoro-3-methylphenyl) hydrogen sulfate (CID 68924710) is (2,4-difluoro-3-methylphenyl) hydrogen sulfate.
What is the SMILES notation for (2,4-difluoro-3-methylphenyl) hydrogen sulfate?
The canonical SMILES for (2,4-difluoro-3-methylphenyl) hydrogen sulfate is Cc1c(F)ccc(OS(=O)(=O)O)c1F.
What is the InChIKey of (2,4-difluoro-3-methylphenyl) hydrogen sulfate?
The InChIKey is BNMLSILAIUPZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O4S/c1-4-5(8)2-3-6(7(4)9)13-14(10,11)12/h2-3H,1H3,(H,10,11,12).
What are the key properties of (2,4-difluoro-3-methylphenyl) hydrogen sulfate?
(2,4-difluoro-3-methylphenyl) hydrogen sulfate has a molecular weight of 224.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-3-methylphenyl) hydrogen sulfate is sourced from PubChem (CID 68924710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).