hexyl trifluoromethanesulfonate;pyridine

C12H18F3NO3S — CID 87250212

IUPAChexyl trifluoromethanesulfonate;pyridine
SMILESCCCCCCOS(=O)(=O)C(F)(F)F.c1ccncc1
InChIInChI=1S/C7H13F3O3S.C5H5N/c1-2-3-4-5-6-13-14(11,12)7(8,9)10;1-2-4-6-5-3-1/h2-6H2,1H3;1-5H
InChIKeySTENLSZFMGWDDX-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.51
Rot. Bonds6

About hexyl trifluoromethanesulfonate;pyridine

hexyl trifluoromethanesulfonate;pyridine (PubChem CID 87250212) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is hexyl trifluoromethanesulfonate;pyridine.

Molecular Properties

Compound Namehexyl trifluoromethanesulfonate;pyridine
PubChem CID87250212
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Namehexyl trifluoromethanesulfonate;pyridine
SMILESCCCCCCOS(=O)(=O)C(F)(F)F.c1ccncc1
InChIInChI=1S/C7H13F3O3S.C5H5N/c1-2-3-4-5-6-13-14(11,12)7(8,9)10;1-2-4-6-5-3-1/h2-6H2,1H3;1-5H
InChIKeySTENLSZFMGWDDX-UHFFFAOYSA-N
XLogP3.51
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
CID 155012693
nonadecyl acetate;pyridine
CID 70392562
fluoro undecane-1-sulfonate;pyridine
CID 175161827
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
hexyl 2-(trifluoromethylsulfonyloxy)acetate
CID 131725253
hexane;propan-2-one;pyridine
CID 66842615
hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
CID 139638843
dodecoxysulfonyl(diphenyl)methanesulfonic acid
CID 141320062
5-bromopentyl trifluoromethanesulfonate
CID 24975322
icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate
CID 175162578
hexyl N-ethylcarbamate;pyridine
CID 137370460
octadecanoic acid;pyridine
CID 67593140

Frequently Asked Questions

What is the IUPAC name of hexyl trifluoromethanesulfonate;pyridine?
The IUPAC name of hexyl trifluoromethanesulfonate;pyridine (CID 87250212) is hexyl trifluoromethanesulfonate;pyridine.
What is the SMILES notation for hexyl trifluoromethanesulfonate;pyridine?
The canonical SMILES for hexyl trifluoromethanesulfonate;pyridine is CCCCCCOS(=O)(=O)C(F)(F)F.c1ccncc1.
What is the InChIKey of hexyl trifluoromethanesulfonate;pyridine?
The InChIKey is STENLSZFMGWDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S.C5H5N/c1-2-3-4-5-6-13-14(11,12)7(8,9)10;1-2-4-6-5-3-1/h2-6H2,1H3;1-5H.
What are the key properties of hexyl trifluoromethanesulfonate;pyridine?
hexyl trifluoromethanesulfonate;pyridine has a molecular weight of 313.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl trifluoromethanesulfonate;pyridine is sourced from PubChem (CID 87250212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).