3-methyl-2-nitro-5-phenylbenzenesulfonic acid

C13H11NO5S — CID 174359315

IUPAC3-methyl-2-nitro-5-phenylbenzenesulfonic acid
SMILESCc1cc(-c2ccccc2)cc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c1-9-7-11(10-5-3-2-4-6-10)8-12(20(17,18)19)13(9)14(15)16/h2-8H,1H3,(H,17,18,19)
InChIKeyWZSJVHRREZCGOP-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.82
Rot. Bonds3

About 3-methyl-2-nitro-5-phenylbenzenesulfonic acid

3-methyl-2-nitro-5-phenylbenzenesulfonic acid (PubChem CID 174359315) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-methyl-2-nitro-5-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-methyl-2-nitro-5-phenylbenzenesulfonic acid
PubChem CID174359315
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name3-methyl-2-nitro-5-phenylbenzenesulfonic acid
SMILESCc1cc(-c2ccccc2)cc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO5S/c1-9-7-11(10-5-3-2-4-6-10)8-12(20(17,18)19)13(9)14(15)16/h2-8H,1H3,(H,17,18,19)
InChIKeyWZSJVHRREZCGOP-UHFFFAOYSA-N
XLogP2.82
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.82
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 3-methyl-2-nitro-5-phenylbenzenesulfonic acid?
The IUPAC name of 3-methyl-2-nitro-5-phenylbenzenesulfonic acid (CID 174359315) is 3-methyl-2-nitro-5-phenylbenzenesulfonic acid.
What is the SMILES notation for 3-methyl-2-nitro-5-phenylbenzenesulfonic acid?
The canonical SMILES for 3-methyl-2-nitro-5-phenylbenzenesulfonic acid is Cc1cc(-c2ccccc2)cc(S(=O)(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-5-phenylbenzenesulfonic acid?
The InChIKey is WZSJVHRREZCGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-9-7-11(10-5-3-2-4-6-10)8-12(20(17,18)19)13(9)14(15)16/h2-8H,1H3,(H,17,18,19).
What are the key properties of 3-methyl-2-nitro-5-phenylbenzenesulfonic acid?
3-methyl-2-nitro-5-phenylbenzenesulfonic acid has a molecular weight of 293.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-5-phenylbenzenesulfonic acid is sourced from PubChem (CID 174359315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).