3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol

C15H14FNO4S — CID 18687703

IUPAC3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol
SMILESCC(C)Oc1ccc(Sc2c(O)cccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14FNO4S/c1-9(2)21-10-6-7-14(12(8-10)17(19)20)22-15-11(16)4-3-5-13(15)18/h3-9,18H,1-2H3
InChIKeyQGSPDDBCOQRAIT-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.38
Rot. Bonds5

About 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol

3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol (PubChem CID 18687703) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol.

Molecular Properties

Compound Name3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol
PubChem CID18687703
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Name3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol
SMILESCC(C)Oc1ccc(Sc2c(O)cccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14FNO4S/c1-9(2)21-10-6-7-14(12(8-10)17(19)20)22-15-11(16)4-3-5-13(15)18/h3-9,18H,1-2H3
InChIKeyQGSPDDBCOQRAIT-UHFFFAOYSA-N
XLogP4.38
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.38
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-nitro-4-propan-2-yloxyphenol
CID 11820026
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
1-fluoro-2-nitro-3-propan-2-yloxybenzene
CID 53255569
4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 112826642
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
2-fluoro-4-(3-propan-2-yloxyphenyl)phenol
CID 83130174
2-(2-nitrophenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060695
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
CID 134497741
3-(4-nitro-3-propan-2-yloxyphenoxy)phenol
CID 83003295
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol?
The IUPAC name of 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol (CID 18687703) is 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol.
What is the SMILES notation for 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol?
The canonical SMILES for 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol is CC(C)Oc1ccc(Sc2c(O)cccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol?
The InChIKey is QGSPDDBCOQRAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-9(2)21-10-6-7-14(12(8-10)17(19)20)22-15-11(16)4-3-5-13(15)18/h3-9,18H,1-2H3.
What are the key properties of 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol?
3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol has a molecular weight of 323.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-nitro-4-propan-2-yloxyphenyl)sulfanylphenol is sourced from PubChem (CID 18687703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).