2-(4-methylsulfonylphenyl)-5-nitrophenol

C13H11NO5S — CID 139699309

IUPAC2-(4-methylsulfonylphenyl)-5-nitrophenol
SMILESCS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C13H11NO5S/c1-20(18,19)11-5-2-9(3-6-11)12-7-4-10(14(16)17)8-13(12)15/h2-8,15H,1H3
InChIKeyHHZJEJLHGJTIHK-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.37
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-5-nitrophenol

2-(4-methylsulfonylphenyl)-5-nitrophenol (PubChem CID 139699309) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-5-nitrophenol.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-5-nitrophenol
PubChem CID139699309
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-(4-methylsulfonylphenyl)-5-nitrophenol
SMILESCS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C13H11NO5S/c1-20(18,19)11-5-2-9(3-6-11)12-7-4-10(14(16)17)8-13(12)15/h2-8,15H,1H3
InChIKeyHHZJEJLHGJTIHK-UHFFFAOYSA-N
XLogP2.37
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.37
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

5-methylsulfonyl-2-phenylphenol
CID 170991477
4-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453851
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
2-ethyl-5-nitrophenol
CID 18980077
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
2-bromo-5-nitrophenol;ethane
CID 177010307

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-5-nitrophenol?
The IUPAC name of 2-(4-methylsulfonylphenyl)-5-nitrophenol (CID 139699309) is 2-(4-methylsulfonylphenyl)-5-nitrophenol.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-5-nitrophenol?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-5-nitrophenol is CS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-5-nitrophenol?
The InChIKey is HHZJEJLHGJTIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-20(18,19)11-5-2-9(3-6-11)12-7-4-10(14(16)17)8-13(12)15/h2-8,15H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-5-nitrophenol?
2-(4-methylsulfonylphenyl)-5-nitrophenol has a molecular weight of 293.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-5-nitrophenol is sourced from PubChem (CID 139699309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).