difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid

C7H3F5O3S — CID 87459107

IUPACdifluoro-(2,3,4-trifluorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C7H3F5O3S/c8-4-2-1-3(5(9)6(4)10)7(11,12)16(13,14)15/h1-2H,(H,13,14,15)
InChIKeyZVELXBWMBCMGQE-UHFFFAOYSA-N
MW262.16 g/mol
LogP2.04
Rot. Bonds2

About difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid

difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid (PubChem CID 87459107) has the molecular formula C7H3F5O3S and a molecular weight of 262.16 g/mol. Its IUPAC name is difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-(2,3,4-trifluorophenyl)methanesulfonic acid
PubChem CID87459107
Molecular FormulaC7H3F5O3S
Molecular Weight262.16 g/mol
Exact Mass261.97
IUPAC Namedifluoro-(2,3,4-trifluorophenyl)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C7H3F5O3S/c8-4-2-1-3(5(9)6(4)10)7(11,12)16(13,14)15/h1-2H,(H,13,14,15)
InChIKeyZVELXBWMBCMGQE-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid?
The IUPAC name of difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid (CID 87459107) is difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid.
What is the SMILES notation for difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid?
The canonical SMILES for difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid is O=S(=O)(O)C(F)(F)c1ccc(F)c(F)c1F.
What is the InChIKey of difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid?
The InChIKey is ZVELXBWMBCMGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5O3S/c8-4-2-1-3(5(9)6(4)10)7(11,12)16(13,14)15/h1-2H,(H,13,14,15).
What are the key properties of difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid?
difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid has a molecular weight of 262.16 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid is sourced from PubChem (CID 87459107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).