3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate

C16H14I3O6S- — CID 177131643

IUPAC3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate
SMILESO=C(OCCOc1c(I)cc(I)c(S(=O)(=O)[O-])c1I)C1CC2C=CC1C2
InChIInChI=1S/C16H15I3O6S/c17-11-7-12(18)15(26(21,22)23)13(19)14(11)24-3-4-25-16(20)10-6-8-1-2-9(10)5-8/h1-2,7-10H,3-6H2,(H,21,22,23)/p-1
InChIKeyMZWJFCPWCHTZOB-UHFFFAOYSA-M
MW715.06 g/mol
LogP3.54
Rot. Bonds6

About 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate

3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate (PubChem CID 177131643) has the molecular formula C16H14I3O6S- and a molecular weight of 715.06 g/mol. Its IUPAC name is 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate.

Molecular Properties

Compound Name3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate
PubChem CID177131643
Molecular FormulaC16H14I3O6S-
Molecular Weight715.06 g/mol
Exact Mass714.77
IUPAC Name3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate
SMILESO=C(OCCOc1c(I)cc(I)c(S(=O)(=O)[O-])c1I)C1CC2C=CC1C2
InChIInChI=1S/C16H15I3O6S/c17-11-7-12(18)15(26(21,22)23)13(19)14(11)24-3-4-25-16(20)10-6-8-1-2-9(10)5-8/h1-2,7-10H,3-6H2,(H,21,22,23)/p-1
InChIKeyMZWJFCPWCHTZOB-UHFFFAOYSA-M
XLogP3.54
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.06
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate?
The IUPAC name of 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate (CID 177131643) is 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate.
What is the SMILES notation for 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate?
The canonical SMILES for 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate is O=C(OCCOc1c(I)cc(I)c(S(=O)(=O)[O-])c1I)C1CC2C=CC1C2.
What is the InChIKey of 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate?
The InChIKey is MZWJFCPWCHTZOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15I3O6S/c17-11-7-12(18)15(26(21,22)23)13(19)14(11)24-3-4-25-16(20)10-6-8-1-2-9(10)5-8/h1-2,7-10H,3-6H2,(H,21,22,23)/p-1.
What are the key properties of 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate?
3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate has a molecular weight of 715.06 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonate is sourced from PubChem (CID 177131643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).