(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate

C15H15NO5S — CID 26944189

IUPAC(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO5S/c1-11(2)12-3-7-14(8-4-12)21-22(19,20)15-9-5-13(6-10-15)16(17)18/h3-11H,1-2H3
InChIKeyKIJCSWCYBDKZEA-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.49
Rot. Bonds5

About (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate

(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate (PubChem CID 26944189) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
PubChem CID26944189
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
SMILESCC(C)c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO5S/c1-11(2)12-3-7-14(8-4-12)21-22(19,20)15-9-5-13(6-10-15)16(17)18/h3-11H,1-2H3
InChIKeyKIJCSWCYBDKZEA-UHFFFAOYSA-N
XLogP3.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.49
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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Related Compounds

[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26944194
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
CID 3329944
1-nitro-4-propan-2-ylbenzene;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene
CID 178123013
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate?
The IUPAC name of (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate (CID 26944189) is (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate is CC(C)c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate?
The InChIKey is KIJCSWCYBDKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-11(2)12-3-7-14(8-4-12)21-22(19,20)15-9-5-13(6-10-15)16(17)18/h3-11H,1-2H3.
What are the key properties of (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate?
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 26944189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).