[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate

C17H17F3INO5S — CID 11541047

IUPAC[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17F3INO5S/c1-16(2,3)12-4-6-13(7-5-12)21(27-28(25,26)17(18,19)20)14-8-10-15(11-9-14)22(23)24/h4-11H,1-3H3
InChIKeyBZPIRYOWRZVGJA-UHFFFAOYSA-N
MW531.29 g/mol
LogP5.22
Rot. Bonds5

About [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate

[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 11541047) has the molecular formula C17H17F3INO5S and a molecular weight of 531.29 g/mol. Its IUPAC name is [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID11541047
Molecular FormulaC17H17F3INO5S
Molecular Weight531.29 g/mol
Exact Mass530.98
IUPAC Name[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17F3INO5S/c1-16(2,3)12-4-6-13(7-5-12)21(27-28(25,26)17(18,19)20)14-8-10-15(11-9-14)22(23)24/h4-11H,1-3H3
InChIKeyBZPIRYOWRZVGJA-UHFFFAOYSA-N
XLogP5.22
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.29
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-methoxy-1-[(4-nitrophenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
CID 134929536
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 139822492
[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
CID 88575146
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 11541047) is [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate is CC(C)(C)c1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is BZPIRYOWRZVGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3INO5S/c1-16(2,3)12-4-6-13(7-5-12)21(27-28(25,26)17(18,19)20)14-8-10-15(11-9-14)22(23)24/h4-11H,1-3H3.
What are the key properties of [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 531.29 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 11541047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).