3-[acetyl(methyl)amino]benzenesulfinate

C9H10NO3S- — CID 57245902

IUPAC3-[acetyl(methyl)amino]benzenesulfinate
SMILESCC(=O)N(C)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7(11)10(2)8-4-3-5-9(6-8)14(12)13/h3-6H,1-2H3,(H,12,13)/p-1
InChIKeyJBFJGHDFFPXBTO-UHFFFAOYSA-M
MW212.25 g/mol
LogP0.91
Rot. Bonds2

About 3-[acetyl(methyl)amino]benzenesulfinate

3-[acetyl(methyl)amino]benzenesulfinate (PubChem CID 57245902) has the molecular formula C9H10NO3S- and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[acetyl(methyl)amino]benzenesulfinate.

Molecular Properties

Compound Name3-[acetyl(methyl)amino]benzenesulfinate
PubChem CID57245902
Molecular FormulaC9H10NO3S-
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name3-[acetyl(methyl)amino]benzenesulfinate
SMILESCC(=O)N(C)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C9H11NO3S/c1-7(11)10(2)8-4-3-5-9(6-8)14(12)13/h3-6H,1-2H3,(H,12,13)/p-1
InChIKeyJBFJGHDFFPXBTO-UHFFFAOYSA-M
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
N-[3-[(3E)-4-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-methylacetamide
CID 142044368
3-[3-[acetyl(methyl)amino]phenyl]propanoic acid
CID 28760016
3-carbamoylbenzenesulfinate
CID 90016444
N-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylacetamide
CID 169365647
N-[3-(carbamoylamino)phenyl]-N-methylacetamide;molecular hydrogen
CID 162429371
N,N'-bis[3-[acetyl(methyl)amino]phenyl]pentanediamide
CID 46762249
4-[acetyl(methyl)amino]-2-fluorophenolate
CID 154609542
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
(2R)-N-[3-[acetyl(methyl)amino]phenyl]-2-aminopropanamide
CID 119331740
CID 149072943
CID 149072943
benzene-1,3,5-trisulfinate
CID 22598892

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(methyl)amino]benzenesulfinate?
The IUPAC name of 3-[acetyl(methyl)amino]benzenesulfinate (CID 57245902) is 3-[acetyl(methyl)amino]benzenesulfinate.
What is the SMILES notation for 3-[acetyl(methyl)amino]benzenesulfinate?
The canonical SMILES for 3-[acetyl(methyl)amino]benzenesulfinate is CC(=O)N(C)c1cccc(S(=O)[O-])c1.
What is the InChIKey of 3-[acetyl(methyl)amino]benzenesulfinate?
The InChIKey is JBFJGHDFFPXBTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3S/c1-7(11)10(2)8-4-3-5-9(6-8)14(12)13/h3-6H,1-2H3,(H,12,13)/p-1.
What are the key properties of 3-[acetyl(methyl)amino]benzenesulfinate?
3-[acetyl(methyl)amino]benzenesulfinate has a molecular weight of 212.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(methyl)amino]benzenesulfinate is sourced from PubChem (CID 57245902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).