2,6-difluoro-4-methylsulfanylbenzenesulfinic acid

C7H6F2O2S2 — CID 70999940

IUPAC2,6-difluoro-4-methylsulfanylbenzenesulfinic acid
SMILESCSc1cc(F)c(S(=O)O)c(F)c1
InChIInChI=1S/C7H6F2O2S2/c1-12-4-2-5(8)7(13(10)11)6(9)3-4/h2-3H,1H3,(H,10,11)
InChIKeyFEJWPZJOWIGRBP-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.27
Rot. Bonds2

About 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid

2,6-difluoro-4-methylsulfanylbenzenesulfinic acid (PubChem CID 70999940) has the molecular formula C7H6F2O2S2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid.

Molecular Properties

Compound Name2,6-difluoro-4-methylsulfanylbenzenesulfinic acid
PubChem CID70999940
Molecular FormulaC7H6F2O2S2
Molecular Weight224.25 g/mol
Exact Mass223.98
IUPAC Name2,6-difluoro-4-methylsulfanylbenzenesulfinic acid
SMILESCSc1cc(F)c(S(=O)O)c(F)c1
InChIInChI=1S/C7H6F2O2S2/c1-12-4-2-5(8)7(13(10)11)6(9)3-4/h2-3H,1H3,(H,10,11)
InChIKeyFEJWPZJOWIGRBP-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid?
The IUPAC name of 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid (CID 70999940) is 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid.
What is the SMILES notation for 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid?
The canonical SMILES for 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid is CSc1cc(F)c(S(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid?
The InChIKey is FEJWPZJOWIGRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O2S2/c1-12-4-2-5(8)7(13(10)11)6(9)3-4/h2-3H,1H3,(H,10,11).
What are the key properties of 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid?
2,6-difluoro-4-methylsulfanylbenzenesulfinic acid has a molecular weight of 224.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-methylsulfanylbenzenesulfinic acid is sourced from PubChem (CID 70999940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).