2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

C21H14Br3I2O7S- — CID 177131983

IUPAC2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CC2CC1CC2C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C21H15Br3I2O7S/c22-10-4-13(23)18(14(24)5-10)21(28)33-17-3-8-1-9(17)2-12(8)20(27)32-11-6-15(25)19(16(26)7-11)34(29,30)31/h4-9,12,17H,1-3H2,(H,29,30,31)/p-1
InChIKeyRRAOFALFSMPLFB-UHFFFAOYSA-M
MW903.92 g/mol
LogP6.26
Rot. Bonds5

About 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate

2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (PubChem CID 177131983) has the molecular formula C21H14Br3I2O7S- and a molecular weight of 903.92 g/mol. Its IUPAC name is 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
PubChem CID177131983
Molecular FormulaC21H14Br3I2O7S-
Molecular Weight903.92 g/mol
Exact Mass900.61
IUPAC Name2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CC2CC1CC2C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C21H15Br3I2O7S/c22-10-4-13(23)18(14(24)5-10)21(28)33-17-3-8-1-9(17)2-12(8)20(27)32-11-6-15(25)19(16(26)7-11)34(29,30)31/h4-9,12,17H,1-3H2,(H,29,30,31)/p-1
InChIKeyRRAOFALFSMPLFB-UHFFFAOYSA-M
XLogP6.26
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.92
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate
CID 177132001
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
4-bromo-2,6-diiodobenzenesulfonate
CID 177131361
2,6-diiodo-4-[3-(2,4,6-tribromophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonic acid
CID 177131487
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131669
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131230
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131562
2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131250
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
2,6-diiodo-4-[3-(2,3,4,5,6-pentafluorobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 177131962

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate (CID 177131983) is 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is O=C(OC1CC2CC1CC2C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
The InChIKey is RRAOFALFSMPLFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15Br3I2O7S/c22-10-4-13(23)18(14(24)5-10)21(28)33-17-3-8-1-9(17)2-12(8)20(27)32-11-6-15(25)19(16(26)7-11)34(29,30)31/h4-9,12,17H,1-3H2,(H,29,30,31)/p-1.
What are the key properties of 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate?
2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 903.92 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[5-(2,4,6-tribromobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177131983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).