2,4-difluoro-3-methylbenzenesulfinic acid

C7H6F2O2S — CID 15514818

IUPAC2,4-difluoro-3-methylbenzenesulfinic acid
SMILESCc1c(F)ccc(S(=O)O)c1F
InChIInChI=1S/C7H6F2O2S/c1-4-5(8)2-3-6(7(4)9)12(10)11/h2-3H,1H3,(H,10,11)
InChIKeyITUMWYMGYORDND-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.85
Rot. Bonds1

About 2,4-difluoro-3-methylbenzenesulfinic acid

2,4-difluoro-3-methylbenzenesulfinic acid (PubChem CID 15514818) has the molecular formula C7H6F2O2S and a molecular weight of 192.19 g/mol. Its IUPAC name is 2,4-difluoro-3-methylbenzenesulfinic acid.

Molecular Properties

Compound Name2,4-difluoro-3-methylbenzenesulfinic acid
PubChem CID15514818
Molecular FormulaC7H6F2O2S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Name2,4-difluoro-3-methylbenzenesulfinic acid
SMILESCc1c(F)ccc(S(=O)O)c1F
InChIInChI=1S/C7H6F2O2S/c1-4-5(8)2-3-6(7(4)9)12(10)11/h2-3H,1H3,(H,10,11)
InChIKeyITUMWYMGYORDND-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-methylbenzenesulfinic acid?
The IUPAC name of 2,4-difluoro-3-methylbenzenesulfinic acid (CID 15514818) is 2,4-difluoro-3-methylbenzenesulfinic acid.
What is the SMILES notation for 2,4-difluoro-3-methylbenzenesulfinic acid?
The canonical SMILES for 2,4-difluoro-3-methylbenzenesulfinic acid is Cc1c(F)ccc(S(=O)O)c1F.
What is the InChIKey of 2,4-difluoro-3-methylbenzenesulfinic acid?
The InChIKey is ITUMWYMGYORDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O2S/c1-4-5(8)2-3-6(7(4)9)12(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 2,4-difluoro-3-methylbenzenesulfinic acid?
2,4-difluoro-3-methylbenzenesulfinic acid has a molecular weight of 192.19 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-methylbenzenesulfinic acid is sourced from PubChem (CID 15514818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).