(2,3-difluorophenyl)-hydroxymethanesulfonic acid

C7H6F2O4S — CID 103574207

IUPAC(2,3-difluorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1cccc(F)c1F
InChIInChI=1S/C7H6F2O4S/c8-5-3-1-2-4(6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyPUCKGXFIHZFZKC-UHFFFAOYSA-N
MW224.18 g/mol
LogP0.84
Rot. Bonds2

About (2,3-difluorophenyl)-hydroxymethanesulfonic acid

(2,3-difluorophenyl)-hydroxymethanesulfonic acid (PubChem CID 103574207) has the molecular formula C7H6F2O4S and a molecular weight of 224.18 g/mol. Its IUPAC name is (2,3-difluorophenyl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(2,3-difluorophenyl)-hydroxymethanesulfonic acid
PubChem CID103574207
Molecular FormulaC7H6F2O4S
Molecular Weight224.18 g/mol
Exact Mass224.00
IUPAC Name(2,3-difluorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1cccc(F)c1F
InChIInChI=1S/C7H6F2O4S/c8-5-3-1-2-4(6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyPUCKGXFIHZFZKC-UHFFFAOYSA-N
XLogP0.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2,3-difluorophenyl)-hydroxymethanesulfonic acid?
The IUPAC name of (2,3-difluorophenyl)-hydroxymethanesulfonic acid (CID 103574207) is (2,3-difluorophenyl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (2,3-difluorophenyl)-hydroxymethanesulfonic acid?
The canonical SMILES for (2,3-difluorophenyl)-hydroxymethanesulfonic acid is O=S(=O)(O)C(O)c1cccc(F)c1F.
What is the InChIKey of (2,3-difluorophenyl)-hydroxymethanesulfonic acid?
The InChIKey is PUCKGXFIHZFZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O4S/c8-5-3-1-2-4(6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13).
What are the key properties of (2,3-difluorophenyl)-hydroxymethanesulfonic acid?
(2,3-difluorophenyl)-hydroxymethanesulfonic acid has a molecular weight of 224.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 103574207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).