(2-nitrophenyl)methyl 4-methylbenzenesulfinate

C14H13NO4S — CID 77467535

IUPAC(2-nitrophenyl)methyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4S/c1-11-6-8-13(9-7-11)20(18)19-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyHPIXJLLDTQEJFP-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.14
Rot. Bonds5

About (2-nitrophenyl)methyl 4-methylbenzenesulfinate

(2-nitrophenyl)methyl 4-methylbenzenesulfinate (PubChem CID 77467535) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-methylbenzenesulfinate
PubChem CID77467535
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name(2-nitrophenyl)methyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4S/c1-11-6-8-13(9-7-11)20(18)19-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyHPIXJLLDTQEJFP-UHFFFAOYSA-N
XLogP3.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-nitrophenyl)methyl 4-methylbenzenesulfinate 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 (2-nitrophenyl)methyl 4-methylbenzenesulfinate?
The IUPAC name of (2-nitrophenyl)methyl 4-methylbenzenesulfinate (CID 77467535) is (2-nitrophenyl)methyl 4-methylbenzenesulfinate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-methylbenzenesulfinate?
The canonical SMILES for (2-nitrophenyl)methyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitrophenyl)methyl 4-methylbenzenesulfinate?
The InChIKey is HPIXJLLDTQEJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-11-6-8-13(9-7-11)20(18)19-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 4-methylbenzenesulfinate?
(2-nitrophenyl)methyl 4-methylbenzenesulfinate has a molecular weight of 291.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-methylbenzenesulfinate is sourced from PubChem (CID 77467535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).