1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid

C17H18F3IO4S — CID 173153086

IUPAC1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccccc1-c1ccccc1I.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H17IO.CHF3O3S/c1-16(2,3)18-15-11-7-5-9-13(15)12-8-4-6-10-14(12)17;2-1(3,4)8(5,6)7/h4-11H,1-3H3;(H,5,6,7)
InChIKeyIHFIUNSCKJBDDY-UHFFFAOYSA-N
MW502.29 g/mol
LogP5.53
Rot. Bonds2

About 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid

1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid (PubChem CID 173153086) has the molecular formula C17H18F3IO4S and a molecular weight of 502.29 g/mol. Its IUPAC name is 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid
PubChem CID173153086
Molecular FormulaC17H18F3IO4S
Molecular Weight502.29 g/mol
Exact Mass501.99
IUPAC Name1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccccc1-c1ccccc1I.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H17IO.CHF3O3S/c1-16(2,3)18-15-11-7-5-9-13(15)12-8-4-6-10-14(12)17;2-1(3,4)8(5,6)7/h4-11H,1-3H3;(H,5,6,7)
InChIKeyIHFIUNSCKJBDDY-UHFFFAOYSA-N
XLogP5.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.29
LogP ≤ 55.53
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid
CID 159985254
CID 155601631
CID 155601631
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
CID 175219676
CID 175219676
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 173141243
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2-iodo-3-(2-iodophenyl)-1,4-diphenylnaphthalene;trifluoromethanesulfonic acid
CID 162534448
[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylphosphane;trifluoromethanesulfonic acid
CID 171932832
1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173381208
4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
CID 171923746
2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene
CID 173187530

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid?
The IUPAC name of 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid (CID 173153086) is 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid?
The canonical SMILES for 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid is CC(C)(C)Oc1ccccc1-c1ccccc1I.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid?
The InChIKey is IHFIUNSCKJBDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IO.CHF3O3S/c1-16(2,3)18-15-11-7-5-9-13(15)12-8-4-6-10-14(12)17;2-1(3,4)8(5,6)7/h4-11H,1-3H3;(H,5,6,7).
What are the key properties of 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid?
1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid has a molecular weight of 502.29 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 173153086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).