1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid

C20H16F3IO4S — CID 173141796

IUPAC1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid
SMILESCOc1ccc(-c2ccccc2I)cc1.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11IO.C7H5F3O3S/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2-9H,1H3;1-4H,(H,11,12,13)
InChIKeyXUTYLTMOASHFKN-UHFFFAOYSA-N
MW536.31 g/mol
LogP5.92
Rot. Bonds3

About 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid

1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 173141796) has the molecular formula C20H16F3IO4S and a molecular weight of 536.31 g/mol. Its IUPAC name is 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid
PubChem CID173141796
Molecular FormulaC20H16F3IO4S
Molecular Weight536.31 g/mol
Exact Mass535.98
IUPAC Name1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid
SMILESCOc1ccc(-c2ccccc2I)cc1.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11IO.C7H5F3O3S/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2-9H,1H3;1-4H,(H,11,12,13)
InChIKeyXUTYLTMOASHFKN-UHFFFAOYSA-N
XLogP5.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.31
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid (CID 173141796) is 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid is COc1ccc(-c2ccccc2I)cc1.O=S(=O)(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is XUTYLTMOASHFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO.C7H5F3O3S/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h2-9H,1H3;1-4H,(H,11,12,13).
What are the key properties of 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid?
1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 536.31 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 173141796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).