2-iodonio-3,4-diphenylpyrene-1-sulfonate

C28H17IO3S — CID 141093677

IUPAC2-iodonio-3,4-diphenylpyrene-1-sulfonate
SMILESO=S(=O)([O-])c1c([IH+])c(-c2ccccc2)c2c(-c3ccccc3)cc3cccc4ccc1c2c43
InChIInChI=1S/C28H17IO3S/c29-27-24(18-10-5-2-6-11-18)26-22(17-8-3-1-4-9-17)16-20-13-7-12-19-14-15-21(25(26)23(19)20)28(27)33(30,31)32/h1-16,29H
InChIKeyUQVWFKGSORGZHT-UHFFFAOYSA-N
MW560.41 g/mol
LogP3.28
Rot. Bonds3

About 2-iodonio-3,4-diphenylpyrene-1-sulfonate

2-iodonio-3,4-diphenylpyrene-1-sulfonate (PubChem CID 141093677) has the molecular formula C28H17IO3S and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-iodonio-3,4-diphenylpyrene-1-sulfonate.

Molecular Properties

Compound Name2-iodonio-3,4-diphenylpyrene-1-sulfonate
PubChem CID141093677
Molecular FormulaC28H17IO3S
Molecular Weight560.41 g/mol
Exact Mass559.99
IUPAC Name2-iodonio-3,4-diphenylpyrene-1-sulfonate
SMILESO=S(=O)([O-])c1c([IH+])c(-c2ccccc2)c2c(-c3ccccc3)cc3cccc4ccc1c2c43
InChIInChI=1S/C28H17IO3S/c29-27-24(18-10-5-2-6-11-18)26-22(17-8-3-1-4-9-17)16-20-13-7-12-19-14-15-21(25(26)23(19)20)28(27)33(30,31)32/h1-16,29H
InChIKeyUQVWFKGSORGZHT-UHFFFAOYSA-N
XLogP3.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one
CID 86684982
2-(4-phenylnaphthalen-1-yl)pyrene
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4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate
CID 162215488
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
CID 140707300
3-phenylpyrene-1,2-dione
CID 141048600
1-phenyl-3-pyren-2-yltriphenylene
CID 165375580
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
8,9-diphenylpyreno[1,2-b]pyridine
CID 139095285

Frequently Asked Questions

What is the IUPAC name of 2-iodonio-3,4-diphenylpyrene-1-sulfonate?
The IUPAC name of 2-iodonio-3,4-diphenylpyrene-1-sulfonate (CID 141093677) is 2-iodonio-3,4-diphenylpyrene-1-sulfonate.
What is the SMILES notation for 2-iodonio-3,4-diphenylpyrene-1-sulfonate?
The canonical SMILES for 2-iodonio-3,4-diphenylpyrene-1-sulfonate is O=S(=O)([O-])c1c([IH+])c(-c2ccccc2)c2c(-c3ccccc3)cc3cccc4ccc1c2c43.
What is the InChIKey of 2-iodonio-3,4-diphenylpyrene-1-sulfonate?
The InChIKey is UQVWFKGSORGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17IO3S/c29-27-24(18-10-5-2-6-11-18)26-22(17-8-3-1-4-9-17)16-20-13-7-12-19-14-15-21(25(26)23(19)20)28(27)33(30,31)32/h1-16,29H.
What are the key properties of 2-iodonio-3,4-diphenylpyrene-1-sulfonate?
2-iodonio-3,4-diphenylpyrene-1-sulfonate has a molecular weight of 560.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodonio-3,4-diphenylpyrene-1-sulfonate is sourced from PubChem (CID 141093677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).