1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene

C14H13NO5S — CID 139197601

IUPAC1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene
SMILESCOc1ccccc1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5S/c1-20-13-4-2-3-5-14(13)21(18,19)10-11-6-8-12(9-7-11)15(16)17/h2-9H,10H2,1H3
InChIKeyXOMZQKMOIRUVSX-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.58
Rot. Bonds5

About 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene

1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene (PubChem CID 139197601) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene
PubChem CID139197601
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene
SMILESCOc1ccccc1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO5S/c1-20-13-4-2-3-5-14(13)21(18,19)10-11-6-8-12(9-7-11)15(16)17/h2-9H,10H2,1H3
InChIKeyXOMZQKMOIRUVSX-UHFFFAOYSA-N
XLogP2.58
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
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'}

Analyze 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene?
The IUPAC name of 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene (CID 139197601) is 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene.
What is the SMILES notation for 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene?
The canonical SMILES for 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene is COc1ccccc1S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene?
The InChIKey is XOMZQKMOIRUVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-20-13-4-2-3-5-14(13)21(18,19)10-11-6-8-12(9-7-11)15(16)17/h2-9H,10H2,1H3.
What are the key properties of 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene?
1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene has a molecular weight of 307.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(4-nitrophenyl)methylsulfonyl]benzene is sourced from PubChem (CID 139197601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).