(3-iodophenyl) pyridine-3-sulfonate

C11H8INO3S — CID 60548770

IUPAC(3-iodophenyl) pyridine-3-sulfonate
SMILESO=S(=O)(Oc1cccc(I)c1)c1cccnc1
InChIInChI=1S/C11H8INO3S/c12-9-3-1-4-10(7-9)16-17(14,15)11-5-2-6-13-8-11/h1-8H
InChIKeyGXTSDSBSIBHKNY-UHFFFAOYSA-N
MW361.16 g/mol
LogP2.45
Rot. Bonds3

About (3-iodophenyl) pyridine-3-sulfonate

(3-iodophenyl) pyridine-3-sulfonate (PubChem CID 60548770) has the molecular formula C11H8INO3S and a molecular weight of 361.16 g/mol. Its IUPAC name is (3-iodophenyl) pyridine-3-sulfonate.

Molecular Properties

Compound Name(3-iodophenyl) pyridine-3-sulfonate
PubChem CID60548770
Molecular FormulaC11H8INO3S
Molecular Weight361.16 g/mol
Exact Mass360.93
IUPAC Name(3-iodophenyl) pyridine-3-sulfonate
SMILESO=S(=O)(Oc1cccc(I)c1)c1cccnc1
InChIInChI=1S/C11H8INO3S/c12-9-3-1-4-10(7-9)16-17(14,15)11-5-2-6-13-8-11/h1-8H
InChIKeyGXTSDSBSIBHKNY-UHFFFAOYSA-N
XLogP2.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate
CID 52706412
CID 158859249
CID 158859249
N-(3-iodophenyl)pyridine-3-sulfonamide
CID 61400317
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
(4-acetylphenyl) pyridine-3-sulfonate
CID 60548921
pyridin-3-yl 3-(cyclopropylsulfamoyl)benzenesulfonate
CID 75453084
ethyl pyridine-3-sulfonate
CID 156789856
[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate
CID 23206251
(2-methylquinolin-8-yl) pyridine-3-sulfonate
CID 60548894
N-(4-iodo-2-methylphenyl)pyridine-3-sulfonamide
CID 3865818
(3-chlorophenyl) benzenesulfonate
CID 21122232
pyridine-3-sulfonamide;hydrochloride
CID 67156649

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) pyridine-3-sulfonate?
The IUPAC name of (3-iodophenyl) pyridine-3-sulfonate (CID 60548770) is (3-iodophenyl) pyridine-3-sulfonate.
What is the SMILES notation for (3-iodophenyl) pyridine-3-sulfonate?
The canonical SMILES for (3-iodophenyl) pyridine-3-sulfonate is O=S(=O)(Oc1cccc(I)c1)c1cccnc1.
What is the InChIKey of (3-iodophenyl) pyridine-3-sulfonate?
The InChIKey is GXTSDSBSIBHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO3S/c12-9-3-1-4-10(7-9)16-17(14,15)11-5-2-6-13-8-11/h1-8H.
What are the key properties of (3-iodophenyl) pyridine-3-sulfonate?
(3-iodophenyl) pyridine-3-sulfonate has a molecular weight of 361.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) pyridine-3-sulfonate is sourced from PubChem (CID 60548770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).