5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid

C15H15NO3S — CID 118965991

IUPAC5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid
SMILESCN(C)C(=O)c1ccc(-c2ccccc2)c(S(=O)O)c1
InChIInChI=1S/C15H15NO3S/c1-16(2)15(17)12-8-9-13(14(10-12)20(18)19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
InChIKeyWBEYCOAYAREBNA-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.64
Rot. Bonds3

About 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid

5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid (PubChem CID 118965991) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid.

Molecular Properties

Compound Name5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid
PubChem CID118965991
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid
SMILESCN(C)C(=O)c1ccc(-c2ccccc2)c(S(=O)O)c1
InChIInChI=1S/C15H15NO3S/c1-16(2)15(17)12-8-9-13(14(10-12)20(18)19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
InChIKeyWBEYCOAYAREBNA-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid?
The IUPAC name of 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid (CID 118965991) is 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid.
What is the SMILES notation for 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid?
The canonical SMILES for 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid is CN(C)C(=O)c1ccc(-c2ccccc2)c(S(=O)O)c1.
What is the InChIKey of 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid?
The InChIKey is WBEYCOAYAREBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-16(2)15(17)12-8-9-13(14(10-12)20(18)19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19).
What are the key properties of 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid?
5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid has a molecular weight of 289.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylcarbamoyl)-2-phenylbenzenesulfinic acid is sourced from PubChem (CID 118965991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).