4-(dimethylcarbamoyl)benzenesulfinate

C9H10NO3S- — CID 69119645

IUPAC4-(dimethylcarbamoyl)benzenesulfinate
SMILESCN(C)C(=O)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C9H11NO3S/c1-10(2)9(11)7-3-5-8(6-4-7)14(12)13/h3-6H,1-2H3,(H,12,13)/p-1
InChIKeyHVBOMQVELAOXGB-UHFFFAOYSA-M
MW212.25 g/mol
LogP0.63
Rot. Bonds2

About 4-(dimethylcarbamoyl)benzenesulfinate

4-(dimethylcarbamoyl)benzenesulfinate (PubChem CID 69119645) has the molecular formula C9H10NO3S- and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(dimethylcarbamoyl)benzenesulfinate.

Molecular Properties

Compound Name4-(dimethylcarbamoyl)benzenesulfinate
PubChem CID69119645
Molecular FormulaC9H10NO3S-
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name4-(dimethylcarbamoyl)benzenesulfinate
SMILESCN(C)C(=O)c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C9H11NO3S/c1-10(2)9(11)7-3-5-8(6-4-7)14(12)13/h3-6H,1-2H3,(H,12,13)/p-1
InChIKeyHVBOMQVELAOXGB-UHFFFAOYSA-M
XLogP0.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(dimethylcarbamoyl)benzenesulfinate?
The IUPAC name of 4-(dimethylcarbamoyl)benzenesulfinate (CID 69119645) is 4-(dimethylcarbamoyl)benzenesulfinate.
What is the SMILES notation for 4-(dimethylcarbamoyl)benzenesulfinate?
The canonical SMILES for 4-(dimethylcarbamoyl)benzenesulfinate is CN(C)C(=O)c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-(dimethylcarbamoyl)benzenesulfinate?
The InChIKey is HVBOMQVELAOXGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3S/c1-10(2)9(11)7-3-5-8(6-4-7)14(12)13/h3-6H,1-2H3,(H,12,13)/p-1.
What are the key properties of 4-(dimethylcarbamoyl)benzenesulfinate?
4-(dimethylcarbamoyl)benzenesulfinate has a molecular weight of 212.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylcarbamoyl)benzenesulfinate is sourced from PubChem (CID 69119645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).