3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid

C10H9ClFNO4S — CID 66115704

IUPAC3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO4S/c1-5(2-10(14)15)18-9-4-7(12)6(11)3-8(9)13(16)17/h3-5H,2H2,1H3,(H,14,15)
InChIKeyQIOBSOJLKIKZMZ-UHFFFAOYSA-N
MW293.70 g/mol
LogP3.34
Rot. Bonds5

About 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid

3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid (PubChem CID 66115704) has the molecular formula C10H9ClFNO4S and a molecular weight of 293.70 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
PubChem CID66115704
Molecular FormulaC10H9ClFNO4S
Molecular Weight293.70 g/mol
Exact Mass292.99
IUPAC Name3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO4S/c1-5(2-10(14)15)18-9-4-7(12)6(11)3-8(9)13(16)17/h3-5H,2H2,1H3,(H,14,15)
InChIKeyQIOBSOJLKIKZMZ-UHFFFAOYSA-N
XLogP3.34
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 53.34
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

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
CID 66114584
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
3-(2-bromo-5-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 114048053
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
CID 114089191
2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355111
methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate
CID 113315950
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid
CID 83164137
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid (CID 66115704) is 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is QIOBSOJLKIKZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO4S/c1-5(2-10(14)15)18-9-4-7(12)6(11)3-8(9)13(16)17/h3-5H,2H2,1H3,(H,14,15).
What are the key properties of 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid?
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 293.70 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 66115704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).