3,5-difluoro-4-sulfanylbenzoic acid

C7H4F2O2S — CID 63185525

IUPAC3,5-difluoro-4-sulfanylbenzoic acid
SMILESO=C(O)c1cc(F)c(S)c(F)c1
InChIInChI=1S/C7H4F2O2S/c8-4-1-3(7(10)11)2-5(9)6(4)12/h1-2,12H,(H,10,11)
InChIKeyHJKXNBUTOZBTTH-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.95
Rot. Bonds1

About 3,5-difluoro-4-sulfanylbenzoic acid

3,5-difluoro-4-sulfanylbenzoic acid (PubChem CID 63185525) has the molecular formula C7H4F2O2S and a molecular weight of 190.17 g/mol. Its IUPAC name is 3,5-difluoro-4-sulfanylbenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-sulfanylbenzoic acid
PubChem CID63185525
Molecular FormulaC7H4F2O2S
Molecular Weight190.17 g/mol
Exact Mass189.99
IUPAC Name3,5-difluoro-4-sulfanylbenzoic acid
SMILESO=C(O)c1cc(F)c(S)c(F)c1
InChIInChI=1S/C7H4F2O2S/c8-4-1-3(7(10)11)2-5(9)6(4)12/h1-2,12H,(H,10,11)
InChIKeyHJKXNBUTOZBTTH-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3,5-difluoro-4-formylbenzoic acid
CID 45073629
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
3,4-difluoro-5-iodobenzoic acid
CID 130053511
3-fluoro-4,5-diiodobenzoic acid
CID 130839523
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-sulfanylbenzoic acid?
The IUPAC name of 3,5-difluoro-4-sulfanylbenzoic acid (CID 63185525) is 3,5-difluoro-4-sulfanylbenzoic acid.
What is the SMILES notation for 3,5-difluoro-4-sulfanylbenzoic acid?
The canonical SMILES for 3,5-difluoro-4-sulfanylbenzoic acid is O=C(O)c1cc(F)c(S)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-sulfanylbenzoic acid?
The InChIKey is HJKXNBUTOZBTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2O2S/c8-4-1-3(7(10)11)2-5(9)6(4)12/h1-2,12H,(H,10,11).
What are the key properties of 3,5-difluoro-4-sulfanylbenzoic acid?
3,5-difluoro-4-sulfanylbenzoic acid has a molecular weight of 190.17 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-sulfanylbenzoic acid is sourced from PubChem (CID 63185525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).