2-fluoro-4-nitro-5-sulfanylbenzoic acid

C7H4FNO4S — CID 104700205

IUPAC2-fluoro-4-nitro-5-sulfanylbenzoic acid
SMILESO=C(O)c1cc(S)c([N+](=O)[O-])cc1F
InChIInChI=1S/C7H4FNO4S/c8-4-2-5(9(12)13)6(14)1-3(4)7(10)11/h1-2,14H,(H,10,11)
InChIKeyQMKPRSFTITYNCV-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.72
Rot. Bonds2

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

2-fluoro-4-nitro-5-sulfanylbenzoic acid (PubChem CID 104700205) has the molecular formula C7H4FNO4S and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-sulfanylbenzoic acid
PubChem CID104700205
Molecular FormulaC7H4FNO4S
Molecular Weight217.18 g/mol
Exact Mass216.98
IUPAC Name2-fluoro-4-nitro-5-sulfanylbenzoic acid
SMILESO=C(O)c1cc(S)c([N+](=O)[O-])cc1F
InChIInChI=1S/C7H4FNO4S/c8-4-2-5(9(12)13)6(14)1-3(4)7(10)11/h1-2,14H,(H,10,11)
InChIKeyQMKPRSFTITYNCV-UHFFFAOYSA-N
XLogP1.72
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-sulfanylbenzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-sulfanylbenzoic acid (CID 104700205) is 2-fluoro-4-nitro-5-sulfanylbenzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-sulfanylbenzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-sulfanylbenzoic acid is O=C(O)c1cc(S)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-sulfanylbenzoic acid?
The InChIKey is QMKPRSFTITYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNO4S/c8-4-2-5(9(12)13)6(14)1-3(4)7(10)11/h1-2,14H,(H,10,11).
What are the key properties of 2-fluoro-4-nitro-5-sulfanylbenzoic acid?
2-fluoro-4-nitro-5-sulfanylbenzoic acid has a molecular weight of 217.18 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-sulfanylbenzoic acid is sourced from PubChem (CID 104700205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).