1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid

C19H12F3IO3S — CID 173082644

IUPAC1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid
SMILESIc1cccc2c1-c1ccccc1-2.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H7I.C7H5F3O3S/c13-11-7-3-6-10-8-4-1-2-5-9(8)12(10)11;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-7H;1-4H,(H,11,12,13)
InChIKeyUHBUUEXYLRVDFU-UHFFFAOYSA-N
MW504.27 g/mol
LogP5.89
Rot. Bonds1

About 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid

1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 173082644) has the molecular formula C19H12F3IO3S and a molecular weight of 504.27 g/mol. Its IUPAC name is 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid
PubChem CID173082644
Molecular FormulaC19H12F3IO3S
Molecular Weight504.27 g/mol
Exact Mass503.95
IUPAC Name1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid
SMILESIc1cccc2c1-c1ccccc1-2.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H7I.C7H5F3O3S/c13-11-7-3-6-10-8-4-1-2-5-9(8)12(10)11;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-7H;1-4H,(H,11,12,13)
InChIKeyUHBUUEXYLRVDFU-UHFFFAOYSA-N
XLogP5.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.27
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(1,1,2-trifluoroethyl)benzenesulfonic acid
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CID 165163925
1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)
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2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid
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(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
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biphenylene-1-sulfonyl chloride
CID 174861864
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CID 119002701

Frequently Asked Questions

What is the IUPAC name of 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid (CID 173082644) is 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid is Ic1cccc2c1-c1ccccc1-2.O=S(=O)(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is UHBUUEXYLRVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7I.C7H5F3O3S/c13-11-7-3-6-10-8-4-1-2-5-9(8)12(10)11;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-7H;1-4H,(H,11,12,13).
What are the key properties of 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid?
1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 504.27 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodobiphenylene;2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 173082644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).