4-(4-methylsulfonyl-2-nitrophenoxy)aniline

C13H12N2O5S — CID 61027295

IUPAC4-(4-methylsulfonyl-2-nitrophenoxy)aniline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5S/c1-21(18,19)11-6-7-13(12(8-11)15(16)17)20-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3
InChIKeyXKWOMIBNPQVQOM-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.37
Rot. Bonds4

About 4-(4-methylsulfonyl-2-nitrophenoxy)aniline

4-(4-methylsulfonyl-2-nitrophenoxy)aniline (PubChem CID 61027295) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-(4-methylsulfonyl-2-nitrophenoxy)aniline.

Molecular Properties

Compound Name4-(4-methylsulfonyl-2-nitrophenoxy)aniline
PubChem CID61027295
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name4-(4-methylsulfonyl-2-nitrophenoxy)aniline
SMILESCS(=O)(=O)c1ccc(Oc2ccc(N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O5S/c1-21(18,19)11-6-7-13(12(8-11)15(16)17)20-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3
InChIKeyXKWOMIBNPQVQOM-UHFFFAOYSA-N
XLogP2.37
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486345
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
3-iodo-4-(4-methylsulfonylphenoxy)aniline
CID 66095645

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonyl-2-nitrophenoxy)aniline?
The IUPAC name of 4-(4-methylsulfonyl-2-nitrophenoxy)aniline (CID 61027295) is 4-(4-methylsulfonyl-2-nitrophenoxy)aniline.
What is the SMILES notation for 4-(4-methylsulfonyl-2-nitrophenoxy)aniline?
The canonical SMILES for 4-(4-methylsulfonyl-2-nitrophenoxy)aniline is CS(=O)(=O)c1ccc(Oc2ccc(N)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylsulfonyl-2-nitrophenoxy)aniline?
The InChIKey is XKWOMIBNPQVQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-21(18,19)11-6-7-13(12(8-11)15(16)17)20-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3.
What are the key properties of 4-(4-methylsulfonyl-2-nitrophenoxy)aniline?
4-(4-methylsulfonyl-2-nitrophenoxy)aniline has a molecular weight of 308.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonyl-2-nitrophenoxy)aniline is sourced from PubChem (CID 61027295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).