(2,3-difluorophenoxy)sulfonylmethanesulfonic acid

C7H6F2O6S2 — CID 174720518

IUPAC(2,3-difluorophenoxy)sulfonylmethanesulfonic acid
SMILESO=S(=O)(O)CS(=O)(=O)Oc1cccc(F)c1F
InChIInChI=1S/C7H6F2O6S2/c8-5-2-1-3-6(7(5)9)15-17(13,14)4-16(10,11)12/h1-3H,4H2,(H,10,11,12)
InChIKeyDWWMZQROQQTSJC-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.52
Rot. Bonds4

About (2,3-difluorophenoxy)sulfonylmethanesulfonic acid

(2,3-difluorophenoxy)sulfonylmethanesulfonic acid (PubChem CID 174720518) has the molecular formula C7H6F2O6S2 and a molecular weight of 288.25 g/mol. Its IUPAC name is (2,3-difluorophenoxy)sulfonylmethanesulfonic acid.

Molecular Properties

Compound Name(2,3-difluorophenoxy)sulfonylmethanesulfonic acid
PubChem CID174720518
Molecular FormulaC7H6F2O6S2
Molecular Weight288.25 g/mol
Exact Mass287.96
IUPAC Name(2,3-difluorophenoxy)sulfonylmethanesulfonic acid
SMILESO=S(=O)(O)CS(=O)(=O)Oc1cccc(F)c1F
InChIInChI=1S/C7H6F2O6S2/c8-5-2-1-3-6(7(5)9)15-17(13,14)4-16(10,11)12/h1-3H,4H2,(H,10,11,12)
InChIKeyDWWMZQROQQTSJC-UHFFFAOYSA-N
XLogP0.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2,4-difluorophenoxy)sulfonylmethanesulfonic acid
CID 174720523
bis(2-fluorophenyl) methanedisulfonate
CID 90195170
1-[7-(2,3-difluorophenoxy)heptoxy]-2,3-difluorobenzene
CID 71446254
(2,3-difluorophenyl) carbamate
CID 154511519
4-chloro-2-(2,3-difluorophenoxy)benzoic acid
CID 63082872
CID 175374084
CID 175374084
3-(2,3-difluorophenoxy)propan-1-ol
CID 63037951
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
2-(2,3-difluorophenoxy)ethanamine
CID 63036211
1-dodecoxy-2,3-difluorobenzene
CID 15854521
1-(2-chloroprop-2-enoxy)-2,3-difluorobenzene
CID 130719015
2,6-difluorobenzenesulfonic acid
CID 14766952

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenoxy)sulfonylmethanesulfonic acid?
The IUPAC name of (2,3-difluorophenoxy)sulfonylmethanesulfonic acid (CID 174720518) is (2,3-difluorophenoxy)sulfonylmethanesulfonic acid.
What is the SMILES notation for (2,3-difluorophenoxy)sulfonylmethanesulfonic acid?
The canonical SMILES for (2,3-difluorophenoxy)sulfonylmethanesulfonic acid is O=S(=O)(O)CS(=O)(=O)Oc1cccc(F)c1F.
What is the InChIKey of (2,3-difluorophenoxy)sulfonylmethanesulfonic acid?
The InChIKey is DWWMZQROQQTSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O6S2/c8-5-2-1-3-6(7(5)9)15-17(13,14)4-16(10,11)12/h1-3H,4H2,(H,10,11,12).
What are the key properties of (2,3-difluorophenoxy)sulfonylmethanesulfonic acid?
(2,3-difluorophenoxy)sulfonylmethanesulfonic acid has a molecular weight of 288.25 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenoxy)sulfonylmethanesulfonic acid is sourced from PubChem (CID 174720518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).