4-(4-methylphenyl)sulfonyl-2-nitrophenol

C13H11NO5S — CID 15933345

IUPAC4-(4-methylphenyl)sulfonyl-2-nitrophenol
SMILESCc1ccc(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO5S/c1-9-2-4-10(5-3-9)20(18,19)11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3
InChIKeySYLGDYVANGXDHC-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.44
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyl-2-nitrophenol

4-(4-methylphenyl)sulfonyl-2-nitrophenol (PubChem CID 15933345) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-2-nitrophenol.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-2-nitrophenol
PubChem CID15933345
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name4-(4-methylphenyl)sulfonyl-2-nitrophenol
SMILESCc1ccc(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11NO5S/c1-9-2-4-10(5-3-9)20(18,19)11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3
InChIKeySYLGDYVANGXDHC-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-2-nitrophenol?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-2-nitrophenol (CID 15933345) is 4-(4-methylphenyl)sulfonyl-2-nitrophenol.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-2-nitrophenol?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-2-nitrophenol is Cc1ccc(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-2-nitrophenol?
The InChIKey is SYLGDYVANGXDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-9-2-4-10(5-3-9)20(18,19)11-6-7-13(15)12(8-11)14(16)17/h2-8,15H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-2-nitrophenol?
4-(4-methylphenyl)sulfonyl-2-nitrophenol has a molecular weight of 293.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-2-nitrophenol is sourced from PubChem (CID 15933345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).