(3,5-dimethylphenyl) 2-nitrobenzenesulfonate

C14H13NO5S — CID 26948218

IUPAC(3,5-dimethylphenyl) 2-nitrobenzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5S/c1-10-7-11(2)9-12(8-10)20-21(18,19)14-6-4-3-5-13(14)15(16)17/h3-9H,1-2H3
InChIKeyHABKBJVAOSUKHX-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.98
Rot. Bonds4

About (3,5-dimethylphenyl) 2-nitrobenzenesulfonate

(3,5-dimethylphenyl) 2-nitrobenzenesulfonate (PubChem CID 26948218) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-nitrobenzenesulfonate
PubChem CID26948218
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name(3,5-dimethylphenyl) 2-nitrobenzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5S/c1-10-7-11(2)9-12(8-10)20-21(18,19)14-6-4-3-5-13(14)15(16)17/h3-9H,1-2H3
InChIKeyHABKBJVAOSUKHX-UHFFFAOYSA-N
XLogP2.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-nitrobenzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl) 2-nitrobenzenesulfonate (CID 26948218) is (3,5-dimethylphenyl) 2-nitrobenzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-nitrobenzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 2-nitrobenzenesulfonate is Cc1cc(C)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-nitrobenzenesulfonate?
The InChIKey is HABKBJVAOSUKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-10-7-11(2)9-12(8-10)20-21(18,19)14-6-4-3-5-13(14)15(16)17/h3-9H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-nitrobenzenesulfonate?
(3,5-dimethylphenyl) 2-nitrobenzenesulfonate has a molecular weight of 307.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-nitrobenzenesulfonate is sourced from PubChem (CID 26948218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).