2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate

C15H8I3O5S- — CID 177131327

IUPAC2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate
SMILESO=C(/C=C/c1cccc(I)c1)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C15H9I3O5S/c16-10-3-1-2-9(6-10)4-5-14(19)23-11-7-12(17)15(13(18)8-11)24(20,21)22/h1-8H,(H,20,21,22)/p-1/b5-4+
InChIKeyZZOSCUFVNKPGRE-SNAWJCMRSA-M
MW681.00 g/mol
LogP4.02
Rot. Bonds4

About 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate

2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate (PubChem CID 177131327) has the molecular formula C15H8I3O5S- and a molecular weight of 681.00 g/mol. Its IUPAC name is 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate
PubChem CID177131327
Molecular FormulaC15H8I3O5S-
Molecular Weight681.00 g/mol
Exact Mass680.72
IUPAC Name2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate
SMILESO=C(/C=C/c1cccc(I)c1)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
InChIInChI=1S/C15H9I3O5S/c16-10-3-1-2-9(6-10)4-5-14(19)23-11-7-12(17)15(13(18)8-11)24(20,21)22/h1-8H,(H,20,21,22)/p-1/b5-4+
InChIKeyZZOSCUFVNKPGRE-SNAWJCMRSA-M
XLogP4.02
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.00
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
2,6-diiodo-4-[(E)-3-(2-iodophenyl)prop-2-enoyl]oxybenzenesulfonic acid
CID 177131793
(Z)-3-(3-iodophenyl)prop-2-enamide
CID 131504945
(4-iodophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7924352
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
4-[(Z)-2,3-dichloro-4-(4-iodophenoxy)-4-oxobut-2-enoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131562
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate
CID 141120826
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131250

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate (CID 177131327) is 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate is O=C(/C=C/c1cccc(I)c1)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1.
What is the InChIKey of 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate?
The InChIKey is ZZOSCUFVNKPGRE-SNAWJCMRSA-M. The full InChI is InChI=1S/C15H9I3O5S/c16-10-3-1-2-9(6-10)4-5-14(19)23-11-7-12(17)15(13(18)8-11)24(20,21)22/h1-8H,(H,20,21,22)/p-1/b5-4+.
What are the key properties of 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate?
2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate has a molecular weight of 681.00 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[(E)-3-(3-iodophenyl)prop-2-enoyl]oxybenzenesulfonate is sourced from PubChem (CID 177131327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).