[(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate

C14H12F3IO4S — CID 15046625

IUPAC[(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C14H12F3IO4S/c1-21-13-9-7-12(8-10-13)18(11-5-3-2-4-6-11)22-23(19,20)14(15,16)17/h2-10H,1H3
InChIKeyGZHJJBXNMTWTBW-UHFFFAOYSA-N
MW460.21 g/mol
LogP4.02
Rot. Bonds5

About [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate

[(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 15046625) has the molecular formula C14H12F3IO4S and a molecular weight of 460.21 g/mol. Its IUPAC name is [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID15046625
Molecular FormulaC14H12F3IO4S
Molecular Weight460.21 g/mol
Exact Mass459.95
IUPAC Name[(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C14H12F3IO4S/c1-21-13-9-7-12(8-10-13)18(11-5-3-2-4-6-11)22-23(19,20)14(15,16)17/h2-10H,1H3
InChIKeyGZHJJBXNMTWTBW-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxyphenyl Trifluoromethanesulfonate
CID 579337
Bis(p-methoxyphenyl)iodonium bromide
CID 3015049
3,5-Dimethoxyphenyl trifluoromethanesulfonate
CID 5044558
2-Methoxyphenyl Trifluoromethanesulfonate
CID 11780115
4-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 12182644
3-Methoxyphenyl trifluoromethanesulfonate
CID 565633
Bis(4-methoxyphenyl)iodanium
CID 3015050
Nonafluoro-1-butanesulfonic acid 4-methoxyphenyl ester
CID 10740082
1-[(E)-1,2-difluoro-2-(4-methoxyphenoxy)ethenoxy]-4-methoxybenzene
CID 101956859
(4-Methoxyphenyl)(phenyl)iodonium trifluoromethanesulfonate
CID 2734852
Pentafluorophenyl 4-methoxybenzene-1-sulfonate
CID 2783103
(2-Methoxyphenyl)-phenyliodanium;trifluoromethanesulfonate
CID 11144978

Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate (CID 15046625) is [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate is COc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is GZHJJBXNMTWTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3IO4S/c1-21-13-9-7-12(8-10-13)18(11-5-3-2-4-6-11)22-23(19,20)14(15,16)17/h2-10H,1H3.
What are the key properties of [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate?
[(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 460.21 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)-phenyl-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15046625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).