2-ethyl-3,6-difluorobenzenesulfonic acid

C8H8F2O3S — CID 22910471

IUPAC2-ethyl-3,6-difluorobenzenesulfonic acid
SMILESCCc1c(F)ccc(F)c1S(=O)(=O)O
InChIInChI=1S/C8H8F2O3S/c1-2-5-6(9)3-4-7(10)8(5)14(11,12)13/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyAUCABWOOZGMKIT-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.77
Rot. Bonds2

About 2-ethyl-3,6-difluorobenzenesulfonic acid

2-ethyl-3,6-difluorobenzenesulfonic acid (PubChem CID 22910471) has the molecular formula C8H8F2O3S and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-ethyl-3,6-difluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-3,6-difluorobenzenesulfonic acid
PubChem CID22910471
Molecular FormulaC8H8F2O3S
Molecular Weight222.21 g/mol
Exact Mass222.02
IUPAC Name2-ethyl-3,6-difluorobenzenesulfonic acid
SMILESCCc1c(F)ccc(F)c1S(=O)(=O)O
InChIInChI=1S/C8H8F2O3S/c1-2-5-6(9)3-4-7(10)8(5)14(11,12)13/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyAUCABWOOZGMKIT-UHFFFAOYSA-N
XLogP1.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-3,6-difluorobenzenesulfonic acid?
The IUPAC name of 2-ethyl-3,6-difluorobenzenesulfonic acid (CID 22910471) is 2-ethyl-3,6-difluorobenzenesulfonic acid.
What is the SMILES notation for 2-ethyl-3,6-difluorobenzenesulfonic acid?
The canonical SMILES for 2-ethyl-3,6-difluorobenzenesulfonic acid is CCc1c(F)ccc(F)c1S(=O)(=O)O.
What is the InChIKey of 2-ethyl-3,6-difluorobenzenesulfonic acid?
The InChIKey is AUCABWOOZGMKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O3S/c1-2-5-6(9)3-4-7(10)8(5)14(11,12)13/h3-4H,2H2,1H3,(H,11,12,13).
What are the key properties of 2-ethyl-3,6-difluorobenzenesulfonic acid?
2-ethyl-3,6-difluorobenzenesulfonic acid has a molecular weight of 222.21 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,6-difluorobenzenesulfonic acid is sourced from PubChem (CID 22910471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).