(4-iodophenoxy)methyl 4-methylbenzenesulfonate

C14H13IO4S — CID 155059347

IUPAC(4-iodophenoxy)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCOc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IO4S/c1-11-2-8-14(9-3-11)20(16,17)19-10-18-13-6-4-12(15)5-7-13/h2-9H,10H2,1H3
InChIKeyQZHZDGKVBVAXFL-UHFFFAOYSA-N
MW404.23 g/mol
LogP3.34
Rot. Bonds5

About (4-iodophenoxy)methyl 4-methylbenzenesulfonate

(4-iodophenoxy)methyl 4-methylbenzenesulfonate (PubChem CID 155059347) has the molecular formula C14H13IO4S and a molecular weight of 404.23 g/mol. Its IUPAC name is (4-iodophenoxy)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-iodophenoxy)methyl 4-methylbenzenesulfonate
PubChem CID155059347
Molecular FormulaC14H13IO4S
Molecular Weight404.23 g/mol
Exact Mass403.96
IUPAC Name(4-iodophenoxy)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCOc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IO4S/c1-11-2-8-14(9-3-11)20(16,17)19-10-18-13-6-4-12(15)5-7-13/h2-9H,10H2,1H3
InChIKeyQZHZDGKVBVAXFL-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165

Frequently Asked Questions

What is the IUPAC name of (4-iodophenoxy)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-iodophenoxy)methyl 4-methylbenzenesulfonate (CID 155059347) is (4-iodophenoxy)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-iodophenoxy)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-iodophenoxy)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCOc2ccc(I)cc2)cc1.
What is the InChIKey of (4-iodophenoxy)methyl 4-methylbenzenesulfonate?
The InChIKey is QZHZDGKVBVAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO4S/c1-11-2-8-14(9-3-11)20(16,17)19-10-18-13-6-4-12(15)5-7-13/h2-9H,10H2,1H3.
What are the key properties of (4-iodophenoxy)methyl 4-methylbenzenesulfonate?
(4-iodophenoxy)methyl 4-methylbenzenesulfonate has a molecular weight of 404.23 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenoxy)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 155059347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).