2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid

C12H9NO5S2 — CID 104826018

IUPAC2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid
SMILESO=C(O)c1c(CS(=O)c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO5S2/c14-12(15)11-8(3-1-4-9(11)13(16)17)7-20(18)10-5-2-6-19-10/h1-6H,7H2,(H,14,15)
InChIKeyIHFDYBNBRTXEEO-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.66
Rot. Bonds5

About 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid

2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid (PubChem CID 104826018) has the molecular formula C12H9NO5S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid
PubChem CID104826018
Molecular FormulaC12H9NO5S2
Molecular Weight311.34 g/mol
Exact Mass310.99
IUPAC Name2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid
SMILESO=C(O)c1c(CS(=O)c2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9NO5S2/c14-12(15)11-8(3-1-4-9(11)13(16)17)7-20(18)10-5-2-6-19-10/h1-6H,7H2,(H,14,15)
InChIKeyIHFDYBNBRTXEEO-UHFFFAOYSA-N
XLogP2.66
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid?
The IUPAC name of 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid (CID 104826018) is 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid?
The canonical SMILES for 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid is O=C(O)c1c(CS(=O)c2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid?
The InChIKey is IHFDYBNBRTXEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S2/c14-12(15)11-8(3-1-4-9(11)13(16)17)7-20(18)10-5-2-6-19-10/h1-6H,7H2,(H,14,15).
What are the key properties of 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid?
2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(thiophen-2-ylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 104826018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).