1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate

C16H13F6IO3S — CID 175318605

IUPAC1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCC(C)(C)c1ccc(I)cc1.O=S(=O)(OF)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H13I.C6F6O3S/c1-10(2,3)8-4-6-9(11)7-5-8;7-1-2(8)4(10)6(5(11)3(1)9)16(13,14)15-12/h4-7H,1-3H3;
InChIKeyWJUXGNUYMAEGDR-UHFFFAOYSA-N
MW526.24 g/mol
LogP5.56
Rot. Bonds2

About 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate

1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 175318605) has the molecular formula C16H13F6IO3S and a molecular weight of 526.24 g/mol. Its IUPAC name is 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID175318605
Molecular FormulaC16H13F6IO3S
Molecular Weight526.24 g/mol
Exact Mass525.95
IUPAC Name1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCC(C)(C)c1ccc(I)cc1.O=S(=O)(OF)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H13I.C6F6O3S/c1-10(2,3)8-4-6-9(11)7-5-8;7-1-2(8)4(10)6(5(11)3(1)9)16(13,14)15-12/h4-7H,1-3H3;
InChIKeyWJUXGNUYMAEGDR-UHFFFAOYSA-N
XLogP5.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.24
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
1-tert-butyl-4-iodobenzene;hydron;tetrafluoroborate
CID 174811942
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818
bis(4-tert-butylphenyl)-(4-iodophenyl)tellanium
CID 171726684
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 91006333
fluoro 2,3,4,5-tetrafluorobenzenesulfonate
CID 54456600
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate
CID 174774825
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
1-tert-butyl-4-iodobenzene;tetraphenylboranuide
CID 89461890
1,3-benzodioxol-5-ylmethyl sulfate;1-tert-butyl-4-iodobenzene
CID 162086962

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate (CID 175318605) is 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate is CC(C)(C)c1ccc(I)cc1.O=S(=O)(OF)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is WJUXGNUYMAEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I.C6F6O3S/c1-10(2,3)8-4-6-9(11)7-5-8;7-1-2(8)4(10)6(5(11)3(1)9)16(13,14)15-12/h4-7H,1-3H3;.
What are the key properties of 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate?
1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 526.24 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 175318605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).