(2,4-difluorophenyl)methanesulfonic acid

C7H6F2O3S — CID 87155472

IUPAC(2,4-difluorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(F)cc1F
InChIInChI=1S/C7H6F2O3S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2,(H,10,11,12)
InChIKeyLYBQXSGCNGBAQA-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.35
Rot. Bonds2

About (2,4-difluorophenyl)methanesulfonic acid

(2,4-difluorophenyl)methanesulfonic acid (PubChem CID 87155472) has the molecular formula C7H6F2O3S and a molecular weight of 208.18 g/mol. Its IUPAC name is (2,4-difluorophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(2,4-difluorophenyl)methanesulfonic acid
PubChem CID87155472
Molecular FormulaC7H6F2O3S
Molecular Weight208.18 g/mol
Exact Mass208.00
IUPAC Name(2,4-difluorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(F)cc1F
InChIInChI=1S/C7H6F2O3S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2,(H,10,11,12)
InChIKeyLYBQXSGCNGBAQA-UHFFFAOYSA-N
XLogP1.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.35
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 (2,4-difluorophenyl)methanesulfonic acid?
The IUPAC name of (2,4-difluorophenyl)methanesulfonic acid (CID 87155472) is (2,4-difluorophenyl)methanesulfonic acid.
What is the SMILES notation for (2,4-difluorophenyl)methanesulfonic acid?
The canonical SMILES for (2,4-difluorophenyl)methanesulfonic acid is O=S(=O)(O)Cc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)methanesulfonic acid?
The InChIKey is LYBQXSGCNGBAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O3S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2,(H,10,11,12).
What are the key properties of (2,4-difluorophenyl)methanesulfonic acid?
(2,4-difluorophenyl)methanesulfonic acid has a molecular weight of 208.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methanesulfonic acid is sourced from PubChem (CID 87155472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).