[hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate

C14H12F3IO4S — CID 10288505

IUPAC[hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3IO4S/c1-10-5-7-13(8-6-10)23(20,21)22-18(19)12-4-2-3-11(9-12)14(15,16)17/h2-9,19H,1H3
InChIKeyAEKGLMLGZYXJPF-UHFFFAOYSA-N
MW460.21 g/mol
LogP3.92
Rot. Bonds4

About [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate

[hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 10288505) has the molecular formula C14H12F3IO4S and a molecular weight of 460.21 g/mol. Its IUPAC name is [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID10288505
Molecular FormulaC14H12F3IO4S
Molecular Weight460.21 g/mol
Exact Mass459.95
IUPAC Name[hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H12F3IO4S/c1-10-5-7-13(8-6-10)23(20,21)22-18(19)12-4-2-3-11(9-12)14(15,16)17/h2-9,19H,1H3
InChIKeyAEKGLMLGZYXJPF-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate (CID 10288505) is [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is AEKGLMLGZYXJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3IO4S/c1-10-5-7-13(8-6-10)23(20,21)22-18(19)12-4-2-3-11(9-12)14(15,16)17/h2-9,19H,1H3.
What are the key properties of [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
[hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 460.21 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[3-(trifluoromethyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10288505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).