bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)

C38H60F6I2O6S2 — CID 171930326

IUPACbis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)
SMILESCCCCCCCCCCCCc1ccc(I)cc1.CCCCCCCCCCCCc1ccc(I)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C18H29I.2CHF3O3S/c2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;2*2-1(3,4)8(5,6)7/h2*13-16H,2-12H2,1H3;2*(H,5,6,7)
InChIKeyLPBISXYWQFURQR-UHFFFAOYSA-N
MW1044.82 g/mol
LogP14.30
Rot. Bonds22

About bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)

bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid) (PubChem CID 171930326) has the molecular formula C38H60F6I2O6S2 and a molecular weight of 1044.82 g/mol. Its IUPAC name is bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namebis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)
PubChem CID171930326
Molecular FormulaC38H60F6I2O6S2
Molecular Weight1044.82 g/mol
Exact Mass1044.18
IUPAC Namebis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)
SMILESCCCCCCCCCCCCc1ccc(I)cc1.CCCCCCCCCCCCc1ccc(I)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/2C18H29I.2CHF3O3S/c2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;2*2-1(3,4)8(5,6)7/h2*13-16H,2-12H2,1H3;2*(H,5,6,7)
InChIKeyLPBISXYWQFURQR-UHFFFAOYSA-N
XLogP14.30
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.82
LogP ≤ 514.30
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-iodo-4-octadecylbenzene
CID 141122271
1-decyl-4-iodobenzene tetrafluoroborate
CID 174595981
6-octylnaphthalen-2-ol;trifluoromethanesulfonic acid
CID 88501838
tricosane;trifluoromethanesulfonic acid
CID 161255361
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
(4-hexylphenyl)methanesulfonic acid
CID 87108805
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890

Frequently Asked Questions

What is the IUPAC name of bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)?
The IUPAC name of bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid) (CID 171930326) is bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid).
What is the SMILES notation for bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)?
The canonical SMILES for bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid) is CCCCCCCCCCCCc1ccc(I)cc1.CCCCCCCCCCCCc1ccc(I)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)?
The InChIKey is LPBISXYWQFURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H29I.2CHF3O3S/c2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17;2*2-1(3,4)8(5,6)7/h2*13-16H,2-12H2,1H3;2*(H,5,6,7).
What are the key properties of bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid)?
bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid) has a molecular weight of 1044.82 g/mol, XLogP of 14.30, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-dodecyl-4-iodobenzene);bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 171930326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).