2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid

C8H6FNO4S — CID 68757139

IUPAC2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H6FNO4S/c9-5-2-1-3-6(10(13)14)8(5)15-4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKeyONSYTFOJBCXYCB-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.91
Rot. Bonds4

About 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid

2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid (PubChem CID 68757139) has the molecular formula C8H6FNO4S and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid
PubChem CID68757139
Molecular FormulaC8H6FNO4S
Molecular Weight231.20 g/mol
Exact Mass231.00
IUPAC Name2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H6FNO4S/c9-5-2-1-3-6(10(13)14)8(5)15-4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKeyONSYTFOJBCXYCB-UHFFFAOYSA-N
XLogP1.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.91
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

[(2,4-Dinitrophenyl)thio]acetic acid
CID 60055
2-(4-Nitrophenylthio)acetic acid
CID 59547
1-((2-Nitrophenyl)sulfanyl)propan-2-one
CID 822986
2-[(2-Nitrophenyl)thio]acetic acid
CID 807911
(4-Nitrophenyl)thio acetic acid methyl ester
CID 243147
3-({2,4-Dinitrophenyl}sulfanyl)propanoic acid
CID 1800992
({3-Nitrophenyl}sulfanyl)acetic acid
CID 826216
1-[(2-Nitrophenyl)sulfanyl]butan-2-one
CID 62040865
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
3-(4-Nitrophenyl)sulfanylpropanoic acid
CID 245182
[(2-Nitrophenyl)sulfonyl]acetic acid
CID 726917
2-[(4-Nitrophenyl)sulfanyl]propanoic acid
CID 351225

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid (CID 68757139) is 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid is O=C(O)CSc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid?
The InChIKey is ONSYTFOJBCXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4S/c9-5-2-1-3-6(10(13)14)8(5)15-4-7(11)12/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid?
2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid has a molecular weight of 231.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-nitrophenyl)sulfanylacetic acid is sourced from PubChem (CID 68757139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).