(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate

C13H10ClNO5S — CID 26528473

IUPAC(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClNO5S/c1-9-6-7-12(11(8-9)15(16)17)20-21(18,19)13-5-3-2-4-10(13)14/h2-8H,1H3
InChIKeyUZPWCSNDSJDMIF-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.32
Rot. Bonds4

About (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate

(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate (PubChem CID 26528473) has the molecular formula C13H10ClNO5S and a molecular weight of 327.75 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
PubChem CID26528473
Molecular FormulaC13H10ClNO5S
Molecular Weight327.75 g/mol
Exact Mass327.00
IUPAC Name(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClNO5S/c1-9-6-7-12(11(8-9)15(16)17)20-21(18,19)13-5-3-2-4-10(13)14/h2-8H,1H3
InChIKeyUZPWCSNDSJDMIF-UHFFFAOYSA-N
XLogP3.32
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.32
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 (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate?
The IUPAC name of (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate (CID 26528473) is (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate.
What is the SMILES notation for (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate?
The canonical SMILES for (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate?
The InChIKey is UZPWCSNDSJDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5S/c1-9-6-7-12(11(8-9)15(16)17)20-21(18,19)13-5-3-2-4-10(13)14/h2-8H,1H3.
What are the key properties of (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate?
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate has a molecular weight of 327.75 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate is sourced from PubChem (CID 26528473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).