4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid

C16H18I2O7S2 — CID 177131525

IUPAC4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(=O)C2
InChIInChI=1S/C16H18I2O7S2/c1-15(2)9-3-4-16(15,13(19)5-9)8-26(20,21)25-10-6-11(17)14(12(18)7-10)27(22,23)24/h6-7,9H,3-5,8H2,1-2H3,(H,22,23,24)
InChIKeyLRQDZJXBOFRXSQ-UHFFFAOYSA-N
MW640.26 g/mol
LogP3.25
Rot. Bonds5

About 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid

4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid (PubChem CID 177131525) has the molecular formula C16H18I2O7S2 and a molecular weight of 640.26 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid
PubChem CID177131525
Molecular FormulaC16H18I2O7S2
Molecular Weight640.26 g/mol
Exact Mass639.86
IUPAC Name4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(=O)C2
InChIInChI=1S/C16H18I2O7S2/c1-15(2)9-3-4-16(15,13(19)5-9)8-26(20,21)25-10-6-11(17)14(12(18)7-10)27(22,23)24/h6-7,9H,3-5,8H2,1-2H3,(H,22,23,24)
InChIKeyLRQDZJXBOFRXSQ-UHFFFAOYSA-N
XLogP3.25
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid?
The IUPAC name of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid (CID 177131525) is 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid.
What is the SMILES notation for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid?
The canonical SMILES for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)Oc1cc(I)c(S(=O)(=O)O)c(I)c1)C(=O)C2.
What is the InChIKey of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid?
The InChIKey is LRQDZJXBOFRXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18I2O7S2/c1-15(2)9-3-4-16(15,13(19)5-9)8-26(20,21)25-10-6-11(17)14(12(18)7-10)27(22,23)24/h6-7,9H,3-5,8H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid?
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid has a molecular weight of 640.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid is sourced from PubChem (CID 177131525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).