5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline

C14H14FNO4S — CID 63598613

IUPAC5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline
SMILESCOc1cc(Oc2ccc(S(C)(=O)=O)cc2)c(N)cc1F
InChIInChI=1S/C14H14FNO4S/c1-19-13-8-14(12(16)7-11(13)15)20-9-3-5-10(6-4-9)21(2,17)18/h3-8H,16H2,1-2H3
InChIKeyHIFWIXDPAVBWJC-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.61
Rot. Bonds4

About 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline

5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline (PubChem CID 63598613) has the molecular formula C14H14FNO4S and a molecular weight of 311.33 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline
PubChem CID63598613
Molecular FormulaC14H14FNO4S
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline
SMILESCOc1cc(Oc2ccc(S(C)(=O)=O)cc2)c(N)cc1F
InChIInChI=1S/C14H14FNO4S/c1-19-13-8-14(12(16)7-11(13)15)20-9-3-5-10(6-4-9)21(2,17)18/h3-8H,16H2,1-2H3
InChIKeyHIFWIXDPAVBWJC-UHFFFAOYSA-N
XLogP2.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline?
The IUPAC name of 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline (CID 63598613) is 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline is COc1cc(Oc2ccc(S(C)(=O)=O)cc2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline?
The InChIKey is HIFWIXDPAVBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4S/c1-19-13-8-14(12(16)7-11(13)15)20-9-3-5-10(6-4-9)21(2,17)18/h3-8H,16H2,1-2H3.
What are the key properties of 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline?
5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline has a molecular weight of 311.33 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-(4-methylsulfonylphenoxy)aniline is sourced from PubChem (CID 63598613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).