2-amino-4-fluoro-5-sulfanylbenzoic acid

C7H6FNO2S — CID 70115569

IUPAC2-amino-4-fluoro-5-sulfanylbenzoic acid
SMILESNc1cc(F)c(S)cc1C(=O)O
InChIInChI=1S/C7H6FNO2S/c8-4-2-5(9)3(7(10)11)1-6(4)12/h1-2,12H,9H2,(H,10,11)
InChIKeyZJYPVAMDHPWERI-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.39
Rot. Bonds1

About 2-amino-4-fluoro-5-sulfanylbenzoic acid

2-amino-4-fluoro-5-sulfanylbenzoic acid (PubChem CID 70115569) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-sulfanylbenzoic acid
PubChem CID70115569
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name2-amino-4-fluoro-5-sulfanylbenzoic acid
SMILESNc1cc(F)c(S)cc1C(=O)O
InChIInChI=1S/C7H6FNO2S/c8-4-2-5(9)3(7(10)11)1-6(4)12/h1-2,12H,9H2,(H,10,11)
InChIKeyZJYPVAMDHPWERI-UHFFFAOYSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-N,N-dimethyl-5-sulfanylbenzamide
CID 167232867
4,5-diamino-2-fluorobenzenethiol
CID 67979517
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
2-amino-5-bromo-4-fluorobenzamide;2-amino-5-bromo-4-fluorobenzoic acid
CID 158167463
4-amino-2-bromo-5-sulfanylbenzoic acid
CID 91874793
2-amino-4,5-difluorobenzamide
CID 16640510
5-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653970
2-amino-4,5-diiodobenzoic acid
CID 20534143
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
2,5-difluorobenzene-1,4-dithiol
CID 58340204
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-sulfanylbenzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-sulfanylbenzoic acid (CID 70115569) is 2-amino-4-fluoro-5-sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-sulfanylbenzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-sulfanylbenzoic acid is Nc1cc(F)c(S)cc1C(=O)O.
What is the InChIKey of 2-amino-4-fluoro-5-sulfanylbenzoic acid?
The InChIKey is ZJYPVAMDHPWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c8-4-2-5(9)3(7(10)11)1-6(4)12/h1-2,12H,9H2,(H,10,11).
What are the key properties of 2-amino-4-fluoro-5-sulfanylbenzoic acid?
2-amino-4-fluoro-5-sulfanylbenzoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-sulfanylbenzoic acid is sourced from PubChem (CID 70115569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).