4-[(dimethylamino)methyl]benzenesulfinic acid

C9H13NO2S — CID 20583484

IUPAC4-[(dimethylamino)methyl]benzenesulfinic acid
SMILESCN(C)Cc1ccc(S(=O)O)cc1
InChIInChI=1S/C9H13NO2S/c1-10(2)7-8-3-5-9(6-4-8)13(11)12/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyOGOWDQSWEGCLLN-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.33
Rot. Bonds3

About 4-[(dimethylamino)methyl]benzenesulfinic acid

4-[(dimethylamino)methyl]benzenesulfinic acid (PubChem CID 20583484) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]benzenesulfinic acid
PubChem CID20583484
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4-[(dimethylamino)methyl]benzenesulfinic acid
SMILESCN(C)Cc1ccc(S(=O)O)cc1
InChIInChI=1S/C9H13NO2S/c1-10(2)7-8-3-5-9(6-4-8)13(11)12/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyOGOWDQSWEGCLLN-UHFFFAOYSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)benzenesulfinic acid
CID 66676412
[4-[(dimethylamino)methyl]phenyl]methyl-methylcarbamic acid
CID 170154871
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol
CID 111799482
[4-[[methyl-[(4-methylsulfinylphenyl)methyl]amino]methyl]phenyl]methanol
CID 110009214
ethane;1-(4-ethylphenyl)-N,N-dimethylmethanamine
CID 143652476
[4-[(dimethylamino)methyl]anilino]urea
CID 174921492
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
4-(dipropylamino)benzenesulfinic acid
CID 155424665
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butan-1-one
CID 19043759
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]benzenesulfinic acid?
The IUPAC name of 4-[(dimethylamino)methyl]benzenesulfinic acid (CID 20583484) is 4-[(dimethylamino)methyl]benzenesulfinic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]benzenesulfinic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]benzenesulfinic acid is CN(C)Cc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[(dimethylamino)methyl]benzenesulfinic acid?
The InChIKey is OGOWDQSWEGCLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-10(2)7-8-3-5-9(6-4-8)13(11)12/h3-6H,7H2,1-2H3,(H,11,12).
What are the key properties of 4-[(dimethylamino)methyl]benzenesulfinic acid?
4-[(dimethylamino)methyl]benzenesulfinic acid has a molecular weight of 199.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]benzenesulfinic acid is sourced from PubChem (CID 20583484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).