2-(4-methylsulfonyl-2-nitrophenyl)acetic acid

C9H9NO6S — CID 26967608

IUPAC2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6S/c1-17(15,16)7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyXTYIZYUGJXPLRU-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.63
Rot. Bonds4

About 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid

2-(4-methylsulfonyl-2-nitrophenyl)acetic acid (PubChem CID 26967608) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
PubChem CID26967608
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO6S/c1-17(15,16)7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyXTYIZYUGJXPLRU-UHFFFAOYSA-N
XLogP0.63
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.63
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-(4-methylsulfonyl-2-nitrophenyl)acetic acid 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-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid (CID 26967608) is 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid is CS(=O)(=O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid?
The InChIKey is XTYIZYUGJXPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c1-17(15,16)7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid?
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid has a molecular weight of 259.24 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitrophenyl)acetic acid is sourced from PubChem (CID 26967608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).