(3-fluoroanilino)-oxomethanesulfonic acid

C7H6FNO4S — CID 90664261

IUPAC(3-fluoroanilino)-oxomethanesulfonic acid
SMILESO=C(Nc1cccc(F)c1)S(=O)(=O)O
InChIInChI=1S/C7H6FNO4S/c8-5-2-1-3-6(4-5)9-7(10)14(11,12)13/h1-4H,(H,9,10)(H,11,12,13)
InChIKeyDCBNQWGQGZIKKZ-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.25
Rot. Bonds1

About (3-fluoroanilino)-oxomethanesulfonic acid

(3-fluoroanilino)-oxomethanesulfonic acid (PubChem CID 90664261) has the molecular formula C7H6FNO4S and a molecular weight of 219.19 g/mol. Its IUPAC name is (3-fluoroanilino)-oxomethanesulfonic acid.

Molecular Properties

Compound Name(3-fluoroanilino)-oxomethanesulfonic acid
PubChem CID90664261
Molecular FormulaC7H6FNO4S
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name(3-fluoroanilino)-oxomethanesulfonic acid
SMILESO=C(Nc1cccc(F)c1)S(=O)(=O)O
InChIInChI=1S/C7H6FNO4S/c8-5-2-1-3-6(4-5)9-7(10)14(11,12)13/h1-4H,(H,9,10)(H,11,12,13)
InChIKeyDCBNQWGQGZIKKZ-UHFFFAOYSA-N
XLogP1.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoroanilino)-oxomethanesulfonic acid?
The IUPAC name of (3-fluoroanilino)-oxomethanesulfonic acid (CID 90664261) is (3-fluoroanilino)-oxomethanesulfonic acid.
What is the SMILES notation for (3-fluoroanilino)-oxomethanesulfonic acid?
The canonical SMILES for (3-fluoroanilino)-oxomethanesulfonic acid is O=C(Nc1cccc(F)c1)S(=O)(=O)O.
What is the InChIKey of (3-fluoroanilino)-oxomethanesulfonic acid?
The InChIKey is DCBNQWGQGZIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4S/c8-5-2-1-3-6(4-5)9-7(10)14(11,12)13/h1-4H,(H,9,10)(H,11,12,13).
What are the key properties of (3-fluoroanilino)-oxomethanesulfonic acid?
(3-fluoroanilino)-oxomethanesulfonic acid has a molecular weight of 219.19 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroanilino)-oxomethanesulfonic acid is sourced from PubChem (CID 90664261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).