(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate

C12H10INO3S — CID 102414678

IUPAC(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(I)cn2)cc1
InChIInChI=1S/C12H10INO3S/c1-9-2-5-11(6-3-9)18(15,16)17-12-7-4-10(13)8-14-12/h2-8H,1H3
InChIKeyFDQNCNACRVIWFQ-UHFFFAOYSA-N
MW375.19 g/mol
LogP2.76
Rot. Bonds3

About (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate

(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 102414678) has the molecular formula C12H10INO3S and a molecular weight of 375.19 g/mol. Its IUPAC name is (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
PubChem CID102414678
Molecular FormulaC12H10INO3S
Molecular Weight375.19 g/mol
Exact Mass374.94
IUPAC Name(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(I)cn2)cc1
InChIInChI=1S/C12H10INO3S/c1-9-2-5-11(6-3-9)18(15,16)17-12-7-4-10(13)8-14-12/h2-8H,1H3
InChIKeyFDQNCNACRVIWFQ-UHFFFAOYSA-N
XLogP2.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 52.76
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

(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066
(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate
CID 155755351
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
(4-iodophenoxy)methyl 4-methylbenzenesulfonate
CID 155059347
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
[4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate
CID 15385503
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
CID 10401461
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
silyloxy 4-methylbenzenesulfonate
CID 131716836
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488

Frequently Asked Questions

What is the IUPAC name of (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate (CID 102414678) is (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(I)cn2)cc1.
What is the InChIKey of (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is FDQNCNACRVIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO3S/c1-9-2-5-11(6-3-9)18(15,16)17-12-7-4-10(13)8-14-12/h2-8H,1H3.
What are the key properties of (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate?
(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 375.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-2-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 102414678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).