(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate

C22H21NO5S — CID 18704792

IUPAC(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate
SMILESCC(C)Cc1ccc(-c2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-16(2)15-17-7-9-18(10-8-17)21-5-3-4-6-22(21)29(26,27)28-20-13-11-19(12-14-20)23(24)25/h3-14,16H,15H2,1-2H3
InChIKeyRIKWZHVYIBIJMI-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.23
Rot. Bonds7

About (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate

(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate (PubChem CID 18704792) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate
PubChem CID18704792
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate
SMILESCC(C)Cc1ccc(-c2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21NO5S/c1-16(2)15-17-7-9-18(10-8-17)21-5-3-4-6-22(21)29(26,27)28-20-13-11-19(12-14-20)23(24)25/h3-14,16H,15H2,1-2H3
InChIKeyRIKWZHVYIBIJMI-UHFFFAOYSA-N
XLogP5.23
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.23
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'}

Analyze (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate 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-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]pyridine-3-sulfonate
CID 21186228
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene
CID 67843561
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
1-(2-methylpropyl)-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
CID 139568524
nitrobenzene;(4-nitrophenyl) N-ethylsulfamate
CID 91268320

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate?
The IUPAC name of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate (CID 18704792) is (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate is CC(C)Cc1ccc(-c2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate?
The InChIKey is RIKWZHVYIBIJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16(2)15-17-7-9-18(10-8-17)21-5-3-4-6-22(21)29(26,27)28-20-13-11-19(12-14-20)23(24)25/h3-14,16H,15H2,1-2H3.
What are the key properties of (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate?
(4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate has a molecular weight of 411.48 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[4-(2-methylpropyl)phenyl]benzenesulfonate is sourced from PubChem (CID 18704792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).