6-methylheptan-1-ol;trifluoromethanesulfonic acid

C9H19F3O4S — CID 174661381

IUPAC6-methylheptan-1-ol;trifluoromethanesulfonic acid
SMILESCC(C)CCCCCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H18O.CHF3O3S/c1-8(2)6-4-3-5-7-9;2-1(3,4)8(5,6)7/h8-9H,3-7H2,1-2H3;(H,5,6,7)
InChIKeyLVMVARVFVSRNFP-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.59
Rot. Bonds5

About 6-methylheptan-1-ol;trifluoromethanesulfonic acid

6-methylheptan-1-ol;trifluoromethanesulfonic acid (PubChem CID 174661381) has the molecular formula C9H19F3O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 6-methylheptan-1-ol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6-methylheptan-1-ol;trifluoromethanesulfonic acid
PubChem CID174661381
Molecular FormulaC9H19F3O4S
Molecular Weight280.31 g/mol
Exact Mass280.10
IUPAC Name6-methylheptan-1-ol;trifluoromethanesulfonic acid
SMILESCC(C)CCCCCO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H18O.CHF3O3S/c1-8(2)6-4-3-5-7-9;2-1(3,4)8(5,6)7/h8-9H,3-7H2,1-2H3;(H,5,6,7)
InChIKeyLVMVARVFVSRNFP-UHFFFAOYSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-methylheptan-1-ol;trifluoromethanesulfonic acid?
The IUPAC name of 6-methylheptan-1-ol;trifluoromethanesulfonic acid (CID 174661381) is 6-methylheptan-1-ol;trifluoromethanesulfonic acid.
What is the SMILES notation for 6-methylheptan-1-ol;trifluoromethanesulfonic acid?
The canonical SMILES for 6-methylheptan-1-ol;trifluoromethanesulfonic acid is CC(C)CCCCCO.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 6-methylheptan-1-ol;trifluoromethanesulfonic acid?
The InChIKey is LVMVARVFVSRNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.CHF3O3S/c1-8(2)6-4-3-5-7-9;2-1(3,4)8(5,6)7/h8-9H,3-7H2,1-2H3;(H,5,6,7).
What are the key properties of 6-methylheptan-1-ol;trifluoromethanesulfonic acid?
6-methylheptan-1-ol;trifluoromethanesulfonic acid has a molecular weight of 280.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-1-ol;trifluoromethanesulfonic acid is sourced from PubChem (CID 174661381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).