fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one

C16H33FO4S2 — CID 174410132

IUPACfluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one
SMILESCCCCCC(=O)CSC.CCCCCCCCS(=O)(=O)OF
InChIInChI=1S/C8H17FO3S.C8H16OS/c1-2-3-4-5-6-7-8-13(10,11)12-9;1-3-4-5-6-8(9)7-10-2/h2-8H2,1H3;3-7H2,1-2H3
InChIKeyQXRNZSPJHZZCLH-UHFFFAOYSA-N
MW372.57 g/mol
LogP5.08
Rot. Bonds14

About fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one

fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one (PubChem CID 174410132) has the molecular formula C16H33FO4S2 and a molecular weight of 372.57 g/mol. Its IUPAC name is fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one.

Molecular Properties

Compound Namefluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one
PubChem CID174410132
Molecular FormulaC16H33FO4S2
Molecular Weight372.57 g/mol
Exact Mass372.18
IUPAC Namefluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one
SMILESCCCCCC(=O)CSC.CCCCCCCCS(=O)(=O)OF
InChIInChI=1S/C8H17FO3S.C8H16OS/c1-2-3-4-5-6-7-8-13(10,11)12-9;1-3-4-5-6-8(9)7-10-2/h2-8H2,1H3;3-7H2,1-2H3
InChIKeyQXRNZSPJHZZCLH-UHFFFAOYSA-N
XLogP5.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

fluoro octane-1-sulfonate;zirconium
CID 175196316
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463
fluoro octane-1-sulfonate;octadecan-1-amine
CID 174821915
fluoro octane-1-sulfonate;tetrapropylazanium
CID 174418186
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
fluoro undecane-1-sulfonate;pyridine
CID 175161827
bis(tetradecylsulfonyl) butanedioate
CID 57157318
amino 3-oxooctadecane-1-sulfonate
CID 174842227
1-methylsulfanyltridecan-3-one
CID 105091587
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one?
The IUPAC name of fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one (CID 174410132) is fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one.
What is the SMILES notation for fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one?
The canonical SMILES for fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one is CCCCCC(=O)CSC.CCCCCCCCS(=O)(=O)OF.
What is the InChIKey of fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one?
The InChIKey is QXRNZSPJHZZCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO3S.C8H16OS/c1-2-3-4-5-6-7-8-13(10,11)12-9;1-3-4-5-6-8(9)7-10-2/h2-8H2,1H3;3-7H2,1-2H3.
What are the key properties of fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one?
fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one has a molecular weight of 372.57 g/mol, XLogP of 5.08, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro octane-1-sulfonate;1-methylsulfanylheptan-2-one is sourced from PubChem (CID 174410132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).