[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate

C15H11F6IO4S — CID 10218119

IUPAC[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F6IO4S/c1-9-2-4-13(5-3-9)27(24,25)26-22(23)12-7-10(14(16,17)18)6-11(8-12)15(19,20)21/h2-8,23H,1H3
InChIKeyQCPZHBMRHBOWGM-UHFFFAOYSA-N
MW528.21 g/mol
LogP4.94
Rot. Bonds4

About [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate

[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 10218119) has the molecular formula C15H11F6IO4S and a molecular weight of 528.21 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate
PubChem CID10218119
Molecular FormulaC15H11F6IO4S
Molecular Weight528.21 g/mol
Exact Mass527.93
IUPAC Name[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F6IO4S/c1-9-2-4-13(5-3-9)27(24,25)26-22(23)12-7-10(14(16,17)18)6-11(8-12)15(19,20)21/h2-8,23H,1H3
InChIKeyQCPZHBMRHBOWGM-UHFFFAOYSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.21
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate (CID 10218119) is [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is QCPZHBMRHBOWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6IO4S/c1-9-2-4-13(5-3-9)27(24,25)26-22(23)12-7-10(14(16,17)18)6-11(8-12)15(19,20)21/h2-8,23H,1H3.
What are the key properties of [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate?
[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 528.21 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)phenyl]-hydroxy-lambda3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10218119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).