(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium

C22H24INO6S — CID 22389813

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=[N+]([O-])c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H9INO2.C10H16O4S/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-9H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyRQTUFLDUGKXENN-UHFFFAOYSA-M
MW557.41 g/mol
LogP0.65
Rot. Bonds5

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium (PubChem CID 22389813) has the molecular formula C22H24INO6S and a molecular weight of 557.41 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
PubChem CID22389813
Molecular FormulaC22H24INO6S
Molecular Weight557.41 g/mol
Exact Mass557.04
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=[N+]([O-])c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C12H9INO2.C10H16O4S/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-9H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyRQTUFLDUGKXENN-UHFFFAOYSA-M
XLogP0.65
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.41
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium (CID 22389813) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=[N+]([O-])c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium?
The InChIKey is RQTUFLDUGKXENN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9INO2.C10H16O4S/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-9H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium has a molecular weight of 557.41 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium is sourced from PubChem (CID 22389813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).