4-methyl-2-nitrobenzenesulfonic acid

C7H7NO5S — CID 2762516

IUPAC4-methyl-2-nitrobenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO5S/c1-5-2-3-7(14(11,12)13)6(4-5)8(9)10/h2-4H,1H3,(H,11,12,13)
InChIKeyMXGITBULPTZNHM-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.15
Rot. Bonds2

About 4-methyl-2-nitrobenzenesulfonic acid

4-methyl-2-nitrobenzenesulfonic acid (PubChem CID 2762516) has the molecular formula C7H7NO5S and a molecular weight of 217.20 g/mol. Its IUPAC name is 4-methyl-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-nitrobenzenesulfonic acid
PubChem CID2762516
Molecular FormulaC7H7NO5S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name4-methyl-2-nitrobenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO5S/c1-5-2-3-7(14(11,12)13)6(4-5)8(9)10/h2-4H,1H3,(H,11,12,13)
InChIKeyMXGITBULPTZNHM-UHFFFAOYSA-N
XLogP1.15
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitrobenzenesulfonic acid?
The IUPAC name of 4-methyl-2-nitrobenzenesulfonic acid (CID 2762516) is 4-methyl-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-nitrobenzenesulfonic acid?
The canonical SMILES for 4-methyl-2-nitrobenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitrobenzenesulfonic acid?
The InChIKey is MXGITBULPTZNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S/c1-5-2-3-7(14(11,12)13)6(4-5)8(9)10/h2-4H,1H3,(H,11,12,13).
What are the key properties of 4-methyl-2-nitrobenzenesulfonic acid?
4-methyl-2-nitrobenzenesulfonic acid has a molecular weight of 217.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 2762516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).