1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid

C22H25F2IO5S — CID 173381208

IUPAC1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)O.CC(C)(C)c1ccccc1-c1ccccc1I
InChIInChI=1S/C16H17I.C6H8F2O5S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-11H,1-3H3;1,3H2,2H3,(H,10,11,12)
InChIKeyOIVQMQRBAJXNQY-UHFFFAOYSA-N
MW566.40 g/mol
LogP5.84
Rot. Bonds5

About 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid

1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid (PubChem CID 173381208) has the molecular formula C22H25F2IO5S and a molecular weight of 566.40 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
PubChem CID173381208
Molecular FormulaC22H25F2IO5S
Molecular Weight566.40 g/mol
Exact Mass566.04
IUPAC Name1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)O.CC(C)(C)c1ccccc1-c1ccccc1I
InChIInChI=1S/C16H17I.C6H8F2O5S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-11H,1-3H3;1,3H2,2H3,(H,10,11,12)
InChIKeyOIVQMQRBAJXNQY-UHFFFAOYSA-N
XLogP5.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
CID 170402074
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid
CID 173153086
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
(2,2-difluoro-2-sulfanylethyl) 2-methylprop-2-enoate;[diphenyl(sulfo)-λ4-sulfanyl]benzene
CID 174988276
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;1-phenyldibenzothiophen-5-ium
CID 86667400
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
1-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]ethanesulfonate;triphenylphosphanium
CID 160736993

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
The IUPAC name of 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid (CID 173381208) is 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid.
What is the SMILES notation for 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
The canonical SMILES for 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)O.CC(C)(C)c1ccccc1-c1ccccc1I.
What is the InChIKey of 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
The InChIKey is OIVQMQRBAJXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17I.C6H8F2O5S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-11H,1-3H3;1,3H2,2H3,(H,10,11,12).
What are the key properties of 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid has a molecular weight of 566.40 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid is sourced from PubChem (CID 173381208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).