2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid

C7H4F3IO5S — CID 23357228

IUPAC2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid
SMILESO=Ic1c(OC(F)(F)F)cccc1S(=O)(=O)O
InChIInChI=1S/C7H4F3IO5S/c8-7(9,10)16-4-2-1-3-5(6(4)11-12)17(13,14)15/h1-3H,(H,13,14,15)
InChIKeyPDPCKCRIOHMXRX-UHFFFAOYSA-N
MW384.07 g/mol
LogP2.32
Rot. Bonds3

About 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid

2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid (PubChem CID 23357228) has the molecular formula C7H4F3IO5S and a molecular weight of 384.07 g/mol. Its IUPAC name is 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid
PubChem CID23357228
Molecular FormulaC7H4F3IO5S
Molecular Weight384.07 g/mol
Exact Mass383.88
IUPAC Name2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid
SMILESO=Ic1c(OC(F)(F)F)cccc1S(=O)(=O)O
InChIInChI=1S/C7H4F3IO5S/c8-7(9,10)16-4-2-1-3-5(6(4)11-12)17(13,14)15/h1-3H,(H,13,14,15)
InChIKeyPDPCKCRIOHMXRX-UHFFFAOYSA-N
XLogP2.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.07
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

sodium 2-(trifluoromethoxy)benzenesulfonate
CID 112705039
2-hydroxy-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 122199046
2-bromo-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 170997703
2-iodo-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 170998339
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)benzenesulfonic acid
CID 15936168
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 170998891
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695
N-(2,6-diethylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 112808737
(2R)-3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 80755925

Frequently Asked Questions

What is the IUPAC name of 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid?
The IUPAC name of 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid (CID 23357228) is 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid.
What is the SMILES notation for 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid?
The canonical SMILES for 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid is O=Ic1c(OC(F)(F)F)cccc1S(=O)(=O)O.
What is the InChIKey of 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid?
The InChIKey is PDPCKCRIOHMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3IO5S/c8-7(9,10)16-4-2-1-3-5(6(4)11-12)17(13,14)15/h1-3H,(H,13,14,15).
What are the key properties of 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid?
2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid has a molecular weight of 384.07 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosyl-3-(trifluoromethoxy)benzenesulfonic acid is sourced from PubChem (CID 23357228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).