3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate

C9H10NO3S- — CID 174984102

IUPAC3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1CC(N)=O
InChIInChI=1S/C9H11NO3S/c1-6-2-3-8(14(12)13)4-7(6)5-9(10)11/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)/p-1
InChIKeyPNOUVOGZJXMKNS-UHFFFAOYSA-M
MW212.25 g/mol
LogP0.26
Rot. Bonds3

About 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate

3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate (PubChem CID 174984102) has the molecular formula C9H10NO3S- and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate
PubChem CID174984102
Molecular FormulaC9H10NO3S-
Molecular Weight212.25 g/mol
Exact Mass212.04
IUPAC Name3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1CC(N)=O
InChIInChI=1S/C9H11NO3S/c1-6-2-3-8(14(12)13)4-7(6)5-9(10)11/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)/p-1
InChIKeyPNOUVOGZJXMKNS-UHFFFAOYSA-M
XLogP0.26
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 ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-ethylbenzenesulfinate
CID 174393942
4-amino-3-methylbenzenesulfinate
CID 57056703
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
3-carbamoylbenzenesulfinate
CID 90016444
4-methoxy-3-methylbenzenesulfinate
CID 23442728
2-(2-bromo-5-methylphenyl)acetamide
CID 71440517
benzene-1,3,5-trisulfinate
CID 22598892
(5-carbamoyl-2-methylphenyl)methanesulfinic acid
CID 175241894
3-amino-4-carboxybenzenesulfinate
CID 57010067
2-(5-methyl-2-oxo-1H-pyridin-3-yl)acetamide
CID 145418655
(4-carbamoyl-2-methylphenyl)methanesulfinate
CID 70670718
sodium 4-cyano-3-methylbenzenesulfinate
CID 130845454

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate?
The IUPAC name of 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate (CID 174984102) is 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate?
The canonical SMILES for 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate is Cc1ccc(S(=O)[O-])cc1CC(N)=O.
What is the InChIKey of 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate?
The InChIKey is PNOUVOGZJXMKNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3S/c1-6-2-3-8(14(12)13)4-7(6)5-9(10)11/h2-4H,5H2,1H3,(H2,10,11)(H,12,13)/p-1.
What are the key properties of 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate?
3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate has a molecular weight of 212.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)-4-methylbenzenesulfinate is sourced from PubChem (CID 174984102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).