(4-carbamoyl-2-methylphenyl)methanesulfinate

C9H10NO3S- — CID 70670718

IUPAC(4-carbamoyl-2-methylphenyl)methanesulfinate
SMILESCc1cc(C(N)=O)ccc1CS(=O)[O-]
InChIInChI=1S/C9H11NO3S/c1-6-4-7(9(10)11)2-3-8(6)5-14(12)13/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)/p-1
InChIKeyZUTAJQYBKQFKPX-UHFFFAOYSA-M
MW212.25 g/mol
LogP0.47
Rot. Bonds3

About (4-carbamoyl-2-methylphenyl)methanesulfinate

(4-carbamoyl-2-methylphenyl)methanesulfinate (PubChem CID 70670718) has the molecular formula C9H10NO3S- and a molecular weight of 212.25 g/mol. Its IUPAC name is (4-carbamoyl-2-methylphenyl)methanesulfinate.

Molecular Properties

Compound Name(4-carbamoyl-2-methylphenyl)methanesulfinate
PubChem CID70670718
Molecular FormulaC9H10NO3S-
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name(4-carbamoyl-2-methylphenyl)methanesulfinate
SMILESCc1cc(C(N)=O)ccc1CS(=O)[O-]
InChIInChI=1S/C9H11NO3S/c1-6-4-7(9(10)11)2-3-8(6)5-14(12)13/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)/p-1
InChIKeyZUTAJQYBKQFKPX-UHFFFAOYSA-M
XLogP0.47
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-carbamoyl-2-methylphenyl)methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
(5-carbamoyl-2-methylphenyl)methanesulfinic acid
CID 175241894
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295
3-amino-4-(methylsulfinylmethyl)benzamide
CID 61289265
4-[[(4-hydroxyphenyl)methylamino]methyl]-3-methylbenzamide
CID 114480871
2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid
CID 114479212
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzamide
CID 114484817
4-(2-aminoethoxymethyl)-3-methylbenzamide
CID 114484486
1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 114484630
4-[(2,2-dimethylpropylamino)methyl]-3-methylbenzamide
CID 114479983

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-methylphenyl)methanesulfinate?
The IUPAC name of (4-carbamoyl-2-methylphenyl)methanesulfinate (CID 70670718) is (4-carbamoyl-2-methylphenyl)methanesulfinate.
What is the SMILES notation for (4-carbamoyl-2-methylphenyl)methanesulfinate?
The canonical SMILES for (4-carbamoyl-2-methylphenyl)methanesulfinate is Cc1cc(C(N)=O)ccc1CS(=O)[O-].
What is the InChIKey of (4-carbamoyl-2-methylphenyl)methanesulfinate?
The InChIKey is ZUTAJQYBKQFKPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3S/c1-6-4-7(9(10)11)2-3-8(6)5-14(12)13/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)/p-1.
What are the key properties of (4-carbamoyl-2-methylphenyl)methanesulfinate?
(4-carbamoyl-2-methylphenyl)methanesulfinate has a molecular weight of 212.25 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-methylphenyl)methanesulfinate is sourced from PubChem (CID 70670718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).