3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium

C15H16INO5S — CID 159399081

IUPAC3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium
SMILESCC(C)c1ccc([IH+])cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C9H12I.C6H5NO5S/c1-7(2)8-3-5-9(10)6-4-8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-7,10H,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1
InChIKeyLNCMWNYBNFMBMY-UHFFFAOYSA-M
MW449.27 g/mol
LogP-0.24
Rot. Bonds3

About 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium

3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium (PubChem CID 159399081) has the molecular formula C15H16INO5S and a molecular weight of 449.27 g/mol. Its IUPAC name is 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium.

Molecular Properties

Compound Name3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium
PubChem CID159399081
Molecular FormulaC15H16INO5S
Molecular Weight449.27 g/mol
Exact Mass448.98
IUPAC Name3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium
SMILESCC(C)c1ccc([IH+])cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C9H12I.C6H5NO5S/c1-7(2)8-3-5-9(10)6-4-8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-7,10H,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1
InChIKeyLNCMWNYBNFMBMY-UHFFFAOYSA-M
XLogP-0.24
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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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Related Compounds

silver 3-nitrobenzenesulfonate
CID 139842266
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
3-nitrobenzenesulfonic acid
CID 7387
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
N-(2-methyl-5-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 7938611

Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium?
The IUPAC name of 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium (CID 159399081) is 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium.
What is the SMILES notation for 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium?
The canonical SMILES for 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium is CC(C)c1ccc([IH+])cc1.O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium?
The InChIKey is LNCMWNYBNFMBMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12I.C6H5NO5S/c1-7(2)8-3-5-9(10)6-4-8;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-7,10H,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1.
What are the key properties of 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium?
3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium has a molecular weight of 449.27 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium is sourced from PubChem (CID 159399081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).