3-fluoro-4-sulfinobenzoic acid

C7H5FO4S — CID 154059584

IUPAC3-fluoro-4-sulfinobenzoic acid
SMILESO=C(O)c1ccc(S(=O)O)c(F)c1
InChIInChI=1S/C7H5FO4S/c8-5-3-4(7(9)10)1-2-6(5)13(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyFJLJAJVSWVPMSS-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.10
Rot. Bonds2

About 3-fluoro-4-sulfinobenzoic acid

3-fluoro-4-sulfinobenzoic acid (PubChem CID 154059584) has the molecular formula C7H5FO4S and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-fluoro-4-sulfinobenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-sulfinobenzoic acid
PubChem CID154059584
Molecular FormulaC7H5FO4S
Molecular Weight204.18 g/mol
Exact Mass203.99
IUPAC Name3-fluoro-4-sulfinobenzoic acid
SMILESO=C(O)c1ccc(S(=O)O)c(F)c1
InChIInChI=1S/C7H5FO4S/c8-5-3-4(7(9)10)1-2-6(5)13(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyFJLJAJVSWVPMSS-UHFFFAOYSA-N
XLogP1.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-sulfinobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-methylsulfinylbenzoic acid
CID 58022679
4-hydroxy-3-sulfinobenzoic acid
CID 165450127
2-fluoro-4-phenylbenzenesulfinic acid
CID 174978906
2,5-difluorobenzene-1,4-disulfinic acid
CID 91023556
4-chloro-3-fluorobenzoic acid
CID 2736536
3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
CID 115503073
3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661428
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-fluoro-3-isocyanobenzoic acid
CID 59847705
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-sulfinobenzoic acid?
The IUPAC name of 3-fluoro-4-sulfinobenzoic acid (CID 154059584) is 3-fluoro-4-sulfinobenzoic acid.
What is the SMILES notation for 3-fluoro-4-sulfinobenzoic acid?
The canonical SMILES for 3-fluoro-4-sulfinobenzoic acid is O=C(O)c1ccc(S(=O)O)c(F)c1.
What is the InChIKey of 3-fluoro-4-sulfinobenzoic acid?
The InChIKey is FJLJAJVSWVPMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO4S/c8-5-3-4(7(9)10)1-2-6(5)13(11)12/h1-3H,(H,9,10)(H,11,12).
What are the key properties of 3-fluoro-4-sulfinobenzoic acid?
3-fluoro-4-sulfinobenzoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-sulfinobenzoic acid is sourced from PubChem (CID 154059584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).