2-iodopyrene-1-sulfonic acid

C16H9IO3S — CID 175369133

IUPAC2-iodopyrene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(I)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9IO3S/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)21(18,19)20/h1-8H,(H,18,19,20)
InChIKeyJKWLTTJWYGTRON-UHFFFAOYSA-N
MW408.22 g/mol
LogP4.44
Rot. Bonds1

About 2-iodopyrene-1-sulfonic acid

2-iodopyrene-1-sulfonic acid (PubChem CID 175369133) has the molecular formula C16H9IO3S and a molecular weight of 408.22 g/mol. Its IUPAC name is 2-iodopyrene-1-sulfonic acid.

Molecular Properties

Compound Name2-iodopyrene-1-sulfonic acid
PubChem CID175369133
Molecular FormulaC16H9IO3S
Molecular Weight408.22 g/mol
Exact Mass407.93
IUPAC Name2-iodopyrene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(I)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9IO3S/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)21(18,19)20/h1-8H,(H,18,19,20)
InChIKeyJKWLTTJWYGTRON-UHFFFAOYSA-N
XLogP4.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)pyrene-1-sulfonic acid
CID 87392086
ethene;pyrene-1-sulfonic acid
CID 157123261
(1-sulfooxypyren-2-yl) hydrogen sulfate
CID 91271248
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
(8S,9S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
CID 21122756
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
2-amino-5-iodonaphthalene-1-sulfonic acid
CID 163854442
3-aminopyrene-1,2,6-trisulfonic acid
CID 174778562
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574
2-aminonaphthalene-1,8-disulfonic acid
CID 101310221
8-aminonaphthalene-1,6,7-trisulfonic acid
CID 101310263
trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate
CID 162215488

Frequently Asked Questions

What is the IUPAC name of 2-iodopyrene-1-sulfonic acid?
The IUPAC name of 2-iodopyrene-1-sulfonic acid (CID 175369133) is 2-iodopyrene-1-sulfonic acid.
What is the SMILES notation for 2-iodopyrene-1-sulfonic acid?
The canonical SMILES for 2-iodopyrene-1-sulfonic acid is O=S(=O)(O)c1c(I)cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-iodopyrene-1-sulfonic acid?
The InChIKey is JKWLTTJWYGTRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9IO3S/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)21(18,19)20/h1-8H,(H,18,19,20).
What are the key properties of 2-iodopyrene-1-sulfonic acid?
2-iodopyrene-1-sulfonic acid has a molecular weight of 408.22 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopyrene-1-sulfonic acid is sourced from PubChem (CID 175369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).