2-amino-4-methylsulfonylbenzoate

C8H8NO4S- — CID 6930952

IUPAC2-amino-4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)[O-])c(N)c1
InChIInChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1
InChIKeyKFOGGDGNOLZBNY-UHFFFAOYSA-M
MW214.22 g/mol
LogP-0.96
Rot. Bonds2

About 2-amino-4-methylsulfonylbenzoate

2-amino-4-methylsulfonylbenzoate (PubChem CID 6930952) has the molecular formula C8H8NO4S- and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-amino-4-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-amino-4-methylsulfonylbenzoate
PubChem CID6930952
Molecular FormulaC8H8NO4S-
Molecular Weight214.22 g/mol
Exact Mass214.02
IUPAC Name2-amino-4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)[O-])c(N)c1
InChIInChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1
InChIKeyKFOGGDGNOLZBNY-UHFFFAOYSA-M
XLogP-0.96
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonylbenzoate?
The IUPAC name of 2-amino-4-methylsulfonylbenzoate (CID 6930952) is 2-amino-4-methylsulfonylbenzoate.
What is the SMILES notation for 2-amino-4-methylsulfonylbenzoate?
The canonical SMILES for 2-amino-4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)[O-])c(N)c1.
What is the InChIKey of 2-amino-4-methylsulfonylbenzoate?
The InChIKey is KFOGGDGNOLZBNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-amino-4-methylsulfonylbenzoate?
2-amino-4-methylsulfonylbenzoate has a molecular weight of 214.22 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonylbenzoate is sourced from PubChem (CID 6930952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).