bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane

C41H52F4I2O6S — CID 173114282

IUPACbis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane
SMILESCCCCCCCCOc1cccc(I)c1-c1ccccc1.CCCCCCCCOc1cccc(I)c1-c1ccccc1.FC(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/2C20H25IO.CF4.H2O4S/c2*1-2-3-4-5-6-10-16-22-19-15-11-14-18(21)20(19)17-12-8-7-9-13-17;2-1(3,4)5;1-5(2,3)4/h2*7-9,11-15H,2-6,10,16H2,1H3;;(H2,1,2,3,4)
InChIKeyQELIOGUJCVADSP-UHFFFAOYSA-N
MW1002.73 g/mol
LogP14.22
Rot. Bonds18

About bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane

bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane (PubChem CID 173114282) has the molecular formula C41H52F4I2O6S and a molecular weight of 1002.73 g/mol. Its IUPAC name is bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane.

Molecular Properties

Compound Namebis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane
PubChem CID173114282
Molecular FormulaC41H52F4I2O6S
Molecular Weight1002.73 g/mol
Exact Mass1002.15
IUPAC Namebis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane
SMILESCCCCCCCCOc1cccc(I)c1-c1ccccc1.CCCCCCCCOc1cccc(I)c1-c1ccccc1.FC(F)(F)F.O=S(=O)(O)O
InChIInChI=1S/2C20H25IO.CF4.H2O4S/c2*1-2-3-4-5-6-10-16-22-19-15-11-14-18(21)20(19)17-12-8-7-9-13-17;2-1(3,4)5;1-5(2,3)4/h2*7-9,11-15H,2-6,10,16H2,1H3;;(H2,1,2,3,4)
InChIKeyQELIOGUJCVADSP-UHFFFAOYSA-N
XLogP14.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.73
LogP ≤ 514.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
1-heptoxy-2,3-diphenylbenzene
CID 91223664
1-heptoxy-2-iodobenzene
CID 63530624
[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
CID 87567544
1-iodo-3-octan-2-yloxy-2-phenylbenzene
CID 68871208
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295
3-hexoxy-N,N,2-triphenylaniline
CID 174676393
2-octadecoxybenzenesulfonic acid
CID 154123523
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543

Frequently Asked Questions

What is the IUPAC name of bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane?
The IUPAC name of bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane (CID 173114282) is bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane.
What is the SMILES notation for bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane?
The canonical SMILES for bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane is CCCCCCCCOc1cccc(I)c1-c1ccccc1.CCCCCCCCOc1cccc(I)c1-c1ccccc1.FC(F)(F)F.O=S(=O)(O)O.
What is the InChIKey of bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane?
The InChIKey is QELIOGUJCVADSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25IO.CF4.H2O4S/c2*1-2-3-4-5-6-10-16-22-19-15-11-14-18(21)20(19)17-12-8-7-9-13-17;2-1(3,4)5;1-5(2,3)4/h2*7-9,11-15H,2-6,10,16H2,1H3;;(H2,1,2,3,4).
What are the key properties of bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane?
bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane has a molecular weight of 1002.73 g/mol, XLogP of 14.22, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane is sourced from PubChem (CID 173114282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).