[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate

C13H12F5IO4S2 — CID 140701951

IUPAC[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C13H12F5IO4S2/c1-10-2-6-12(7-3-10)24(21,22)23-19(20)11-4-8-13(9-5-11)25(14,15,16,17)18/h2-9,20H,1H3
InChIKeyLXMUMRMDWIENQL-UHFFFAOYSA-N
MW518.26 g/mol
LogP5.56
Rot. Bonds5

About [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate

[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 140701951) has the molecular formula C13H12F5IO4S2 and a molecular weight of 518.26 g/mol. Its IUPAC name is [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID140701951
Molecular FormulaC13H12F5IO4S2
Molecular Weight518.26 g/mol
Exact Mass517.91
IUPAC Name[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C13H12F5IO4S2/c1-10-2-6-12(7-3-10)24(21,22)23-19(20)11-4-8-13(9-5-11)25(14,15,16,17)18/h2-9,20H,1H3
InChIKeyLXMUMRMDWIENQL-UHFFFAOYSA-N
XLogP5.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.26
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-(3-methylphenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 13334086
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627
[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 139822492
perchloryl 4-methylbenzenesulfonate
CID 87266305
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
(4-methylphenyl)sulfonyl sulfate
CID 23103740
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate (CID 140701951) is [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(O)c2ccc(S(F)(F)(F)(F)F)cc2)cc1.
What is the InChIKey of [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is LXMUMRMDWIENQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5IO4S2/c1-10-2-6-12(7-3-10)24(21,22)23-19(20)11-4-8-13(9-5-11)25(14,15,16,17)18/h2-9,20H,1H3.
What are the key properties of [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 518.26 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 140701951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).