2-[(dimethylamino)methyl]benzenesulfinate

C9H12NO2S- — CID 174591318

IUPAC2-[(dimethylamino)methyl]benzenesulfinate
SMILESCN(C)Cc1ccccc1S(=O)[O-]
InChIInChI=1S/C9H13NO2S/c1-10(2)7-8-5-3-4-6-9(8)13(11)12/h3-6H,7H2,1-2H3,(H,11,12)/p-1
InChIKeyUXVVVRLBDWJFLJ-UHFFFAOYSA-M
MW198.27 g/mol
LogP0.99
Rot. Bonds3

About 2-[(dimethylamino)methyl]benzenesulfinate

2-[(dimethylamino)methyl]benzenesulfinate (PubChem CID 174591318) has the molecular formula C9H12NO2S- and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]benzenesulfinate.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]benzenesulfinate
PubChem CID174591318
Molecular FormulaC9H12NO2S-
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name2-[(dimethylamino)methyl]benzenesulfinate
SMILESCN(C)Cc1ccccc1S(=O)[O-]
InChIInChI=1S/C9H13NO2S/c1-10(2)7-8-5-3-4-6-9(8)13(11)12/h3-6H,7H2,1-2H3,(H,11,12)/p-1
InChIKeyUXVVVRLBDWJFLJ-UHFFFAOYSA-M
XLogP0.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.99
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 2-[(dimethylamino)methyl]benzenesulfinate?
The IUPAC name of 2-[(dimethylamino)methyl]benzenesulfinate (CID 174591318) is 2-[(dimethylamino)methyl]benzenesulfinate.
What is the SMILES notation for 2-[(dimethylamino)methyl]benzenesulfinate?
The canonical SMILES for 2-[(dimethylamino)methyl]benzenesulfinate is CN(C)Cc1ccccc1S(=O)[O-].
What is the InChIKey of 2-[(dimethylamino)methyl]benzenesulfinate?
The InChIKey is UXVVVRLBDWJFLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S/c1-10(2)7-8-5-3-4-6-9(8)13(11)12/h3-6H,7H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 2-[(dimethylamino)methyl]benzenesulfinate?
2-[(dimethylamino)methyl]benzenesulfinate has a molecular weight of 198.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]benzenesulfinate is sourced from PubChem (CID 174591318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).