4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol

C13H10FNO4S — CID 107260586

IUPAC4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
SMILESCOc1cc(Sc2ccc(O)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10FNO4S/c1-19-12-7-13(10(14)6-11(12)15(17)18)20-9-4-2-8(16)3-5-9/h2-7,16H,1H3
InChIKeyKMVNRZWWAIXMDM-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.60
Rot. Bonds4

About 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol

4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol (PubChem CID 107260586) has the molecular formula C13H10FNO4S and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
PubChem CID107260586
Molecular FormulaC13H10FNO4S
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
SMILESCOc1cc(Sc2ccc(O)cc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10FNO4S/c1-19-12-7-13(10(14)6-11(12)15(17)18)20-9-4-2-8(16)3-5-9/h2-7,16H,1H3
InChIKeyKMVNRZWWAIXMDM-UHFFFAOYSA-N
XLogP3.60
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.60
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

4-(3-methoxy-4-nitrophenyl)sulfanylphenol
CID 63675664
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
CID 107260090
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol
CID 116739624
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
5-(4-fluorophenyl)sulfanyl-3-methoxy-6-nitro-1-benzofuran
CID 11313200
1-ethenyl-2-fluoro-5-methoxy-4-nitrobenzene
CID 59452963

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol?
The IUPAC name of 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol (CID 107260586) is 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol?
The canonical SMILES for 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol is COc1cc(Sc2ccc(O)cc2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol?
The InChIKey is KMVNRZWWAIXMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO4S/c1-19-12-7-13(10(14)6-11(12)15(17)18)20-9-4-2-8(16)3-5-9/h2-7,16H,1H3.
What are the key properties of 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol?
4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol has a molecular weight of 295.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 107260586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).