2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid

C9H8FNO5S — CID 107260086

IUPAC2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
SMILESCOc1cc(SCC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO5S/c1-16-7-3-8(17-4-9(12)13)5(10)2-6(7)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyPLJHCGITEDDTNM-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.92
Rot. Bonds5

About 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid

2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid (PubChem CID 107260086) has the molecular formula C9H8FNO5S and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
PubChem CID107260086
Molecular FormulaC9H8FNO5S
Molecular Weight261.23 g/mol
Exact Mass261.01
IUPAC Name2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
SMILESCOc1cc(SCC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO5S/c1-16-7-3-8(17-4-9(12)13)5(10)2-6(7)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyPLJHCGITEDDTNM-UHFFFAOYSA-N
XLogP1.92
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
CID 107260090
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
CID 107260586
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
CID 66115176
1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63598332

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid (CID 107260086) is 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid is COc1cc(SCC(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid?
The InChIKey is PLJHCGITEDDTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO5S/c1-16-7-3-8(17-4-9(12)13)5(10)2-6(7)11(14)15/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid?
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid has a molecular weight of 261.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid is sourced from PubChem (CID 107260086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).