1-iodopentane;trifluoromethanesulfonic acid

C6H12F3IO3S — CID 174771311

IUPAC1-iodopentane;trifluoromethanesulfonic acid
SMILESCCCCCI.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11I.CHF3O3S/c1-2-3-4-5-6;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyHYBXVVVJVXVYNB-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.01
Rot. Bonds3

About 1-iodopentane;trifluoromethanesulfonic acid

1-iodopentane;trifluoromethanesulfonic acid (PubChem CID 174771311) has the molecular formula C6H12F3IO3S and a molecular weight of 348.12 g/mol. Its IUPAC name is 1-iodopentane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-iodopentane;trifluoromethanesulfonic acid
PubChem CID174771311
Molecular FormulaC6H12F3IO3S
Molecular Weight348.12 g/mol
Exact Mass347.95
IUPAC Name1-iodopentane;trifluoromethanesulfonic acid
SMILESCCCCCI.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11I.CHF3O3S/c1-2-3-4-5-6;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyHYBXVVVJVXVYNB-UHFFFAOYSA-N
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of 1-iodopentane;trifluoromethanesulfonic acid?
The IUPAC name of 1-iodopentane;trifluoromethanesulfonic acid (CID 174771311) is 1-iodopentane;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-iodopentane;trifluoromethanesulfonic acid?
The canonical SMILES for 1-iodopentane;trifluoromethanesulfonic acid is CCCCCI.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-iodopentane;trifluoromethanesulfonic acid?
The InChIKey is HYBXVVVJVXVYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11I.CHF3O3S/c1-2-3-4-5-6;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7).
What are the key properties of 1-iodopentane;trifluoromethanesulfonic acid?
1-iodopentane;trifluoromethanesulfonic acid has a molecular weight of 348.12 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopentane;trifluoromethanesulfonic acid is sourced from PubChem (CID 174771311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).