5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid

C11H12FNO4S — CID 104700168

IUPAC5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
SMILESCCC(C)Sc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4S/c1-3-6(2)18-10-4-7(11(14)15)8(12)5-9(10)13(16)17/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeySPJCGZQPBKPJMM-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.32
Rot. Bonds5

About 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid

5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid (PubChem CID 104700168) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
PubChem CID104700168
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
SMILESCCC(C)Sc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4S/c1-3-6(2)18-10-4-7(11(14)15)8(12)5-9(10)13(16)17/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeySPJCGZQPBKPJMM-UHFFFAOYSA-N
XLogP3.32
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
4-amino-2,5-difluorobenzoic acid;2,5-difluoro-4-nitrobenzoic acid
CID 158896033

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid (CID 104700168) is 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid is CCC(C)Sc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid?
The InChIKey is SPJCGZQPBKPJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-3-6(2)18-10-4-7(11(14)15)8(12)5-9(10)13(16)17/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid?
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid has a molecular weight of 273.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 104700168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).